(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-[1-hexyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-[1-hexyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1-hexyl-2,5-dioxo-pyrrolidin-3-yl)sulfanyl-propanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[[(2S)-1-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-[(1-hexyl-2,5-dioxo-3-pyrrolidinyl)thio]-1-oxopropyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-guanidino-pentanoyl]prolyl]prolyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-[(1-hexyl-2,5-diketo-pyrrolidin-3-yl)thio]propanoyl]amino]-4-methyl-valeric acid Formula: C55H88N14O13S MolecularWeight: 1185.43822

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=O)CC(C1=O)SCC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C3CCCN3C(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N

Isomeric SMILES

CCCCCCN1C(=O)CC(C1=O)SC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C55H88N14O13S/c1-4-5-6-12-24-69-45(72)29-43(53(69)80)83-32-40(49(76)64-38(54(81)82)27-33(2)3)66-48(75)39(31-70)65-47(74)37(28-34-16-8-7-9-17-34)62-44(71)30-61-50(77)41-20-14-25-67(41)52(79)42-21-15-26-68(42)51(78)36(19-13-23-60-55(58)59)63-46(73)35(57)18-10-11-22-56/h7-9,16-17,33,35-43,70H,4-6,10-15,18-32,56-57H2,1-3H3,(H,61,77)(H,62,71)(H,63,73)(H,64,76)(H,65,74)(H,66,75)(H,81,82)(H4,58,59,60)/t35-,36-,37-,38-,39-,40-,41-,42-,43?/m0/s1