2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S,3S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]ethanoic acid

Systemtic Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S,3S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]ethanoic acid Openeye Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-guanidino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]acetic acid CAS Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]pentyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]acetic acid IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid Traditional Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-guanidino-2-[[(2S)-prolyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-keto-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]acetic acid Formula: C68H127N21O15 MolecularWeight: 1478.86768

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1

InChI

InChI=1S/C68H127N21O15/c1-10-40(7)54(88-63(100)48(27-21-35-77-68(74)75)80-57(94)43-26-20-34-76-43)66(103)84-46(24-14-18-32-71)59(96)83-47(25-15-19-33-72)62(99)89-55(41(8)11-2)67(104)87-53(39(5)6)65(102)85-49(28-29-51(73)90)61(98)82-44(22-12-16-30-69)58(95)81-45(23-13-17-31-70)60(97)86-50(36-38(3)4)64(101)79-42(9)56(93)78-37-52(91)92/h38-50,53-55,76H,10-37,69-72H2,1-9H3,(H2,73,90)(H,78,93)(H,79,101)(H,80,94)(H,81,95)(H,82,98)(H,83,96)(H,84,103)(H,85,102)(H,86,97)(H,87,104)(H,88,100)(H,89,99)(H,91,92)(H4,74,75,77)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,53-,54-,55-/m0/s1