(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S,3S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[2-[(4S)-4-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-oxidanylidene-4,5-dihydro-1H-2-benzazepin-2-yl]ethanoylamino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S,3S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[2-[(4S)-4-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-oxidanylidene-4,5-dihydro-1H-2-benzazepin-2-yl]ethanoylamino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-4-hydroxy-1,4-dioxobutyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-1-oxoethyl]amino]-3-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-3-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-4-hydroxy-4-oxobutanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-4-hydroxy-4-keto-butanoyl]amino]-3-keto-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-valeric acid Formula: C52H83N15O16 MolecularWeight: 1174.30632

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CN1CC2=CC=CC=C2CC(C1=O)NC(=O)C(CC(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CN1CC2=CC=CC=C2C[C@@H](C1=O)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C52H83N15O16/c1-7-26(5)41(65-39(71)23-67-22-29-13-10-9-12-28(29)19-35(50(67)81)63-43(74)30(53)20-40(72)73)48(79)61-33(18-25(3)4)45(76)59-31(15-16-37(54)69)44(75)66-42(27(6)8-2)49(80)62-34(21-38(55)70)46(77)64-36(24-68)47(78)60-32(51(82)83)14-11-17-58-52(56)57/h9-10,12-13,25-27,30-36,41-42,68H,7-8,11,14-24,53H2,1-6H3,(H2,54,69)(H2,55,70)(H,59,76)(H,60,78)(H,61,79)(H,62,80)(H,63,74)(H,64,77)(H,65,71)(H,66,75)(H,72,73)(H,82,83)(H4,56,57,58)/t26-,27-,30-,31-,32-,33-,34-,35-,36-,41-,42-/m0/s1