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

Systemtic Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S,4R)-1-[(2R)-2-[[(2S)-2-[[(2R)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-[1-hexyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1-hexyl-2,5-dioxo-pyrrolidin-3-yl)sulfanyl-propanoyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[[(2S,4R)-1-[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-[(1-hexyl-2,5-dioxo-3-pyrrolidinyl)thio]-1-oxopropyl]-4-hydroxy-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-[(1-hexyl-2,5-diketo-pyrrolidin-3-yl)thio]propanoyl]-4-hydroxy-prolyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-valeric acid Formula: C65H102N20O15S MolecularWeight: 1435.69538

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=O)CC(C1=O)SCC(C(=O)N2CC(CC2C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N

Isomeric SMILES

CCCCCCN1C(=O)CC(C1=O)SC[C@@H](C(=O)N2C[C@@H](C[C@H]2C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N

InChI

InChI=1S/C65H102N20O15S/c1-4-5-6-13-27-84-52(89)32-50(61(84)98)101-36-48(83-54(91)42(22-15-25-74-64(69)70)78-53(90)41(66)21-14-24-73-63(67)68)60(97)85-34-40(87)31-49(85)59(96)76-33-51(88)77-45(29-38-17-9-7-10-18-38)56(93)82-47(35-86)58(95)81-46(30-39-19-11-8-12-20-39)57(94)80-44(28-37(2)3)55(92)79-43(62(99)100)23-16-26-75-65(71)72/h7-12,17-20,37,40-50,86-87H,4-6,13-16,21-36,66H2,1-3H3,(H,76,96)(H,77,88)(H,78,90)(H,79,92)(H,80,94)(H,81,95)(H,82,93)(H,83,91)(H,99,100)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t40-,41-,42+,43+,44+,45+,46-,47+,48+,49+,50?/m1/s1