(2S)-2-[(3S,13S,16S)-3-[[(2S)-2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-2,6,10,15-tetrakis(oxidanylidene)-13-(phenylmethyl)-1,7,11,14-tetrazabicyclo[14.3.0]nonadecan-11-yl]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[(3S,13S,16S)-3-[[(2S)-2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-2,6,10,15-tetrakis(oxidanylidene)-13-(phenylmethyl)-1,7,11,14-tetrazabicyclo[14.3.0]nonadecan-11-yl]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[(3S,13S,16S)-3-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-13-benzyl-2,6,10,15-tetraoxo-1,7,11,14-tetrazabicyclo[14.3.0]nonadecan-11-yl]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[(3S,13S,16S)-3-[[(2S)-2-[[2-[[[(2S)-1-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-2,6,10,15-tetraoxo-13-(phenylmethyl)-1,7,11,14-tetrazabicyclo[14.3.0]nonadecan-11-yl]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[(3S,13S,16S)-3-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-13-benzyl-2,6,10,15-tetraoxo-1,7,11,14-tetrazabicyclo[14.3.0]nonadecan-11-yl]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[(3S,13S,16S)-3-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-guanidino-pentanoyl]prolyl]prolyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-13-benzyl-2,6,10,15-tetraketo-1,7,11,14-tetrazabicyclo[14.3.0]nonadecan-11-yl]-5-guanidino-valeric acid Formula: C55H80N16O11 MolecularWeight: 1141.3243

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2C(=O)NC(CN(C(=O)CCNC(=O)CCC(C(=O)N2C1)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)N)C(CCCN=C(N)N)C(=O)O)CC6=CC=CC=C6

Isomeric SMILES

C1C[C@H]2C(=O)N[C@H](CN(C(=O)CCNC(=O)CC[C@@H](C(=O)N2C1)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)N)[C@@H](CCCN=C(N)N)C(=O)O)CC6=CC=CC=C6

InChI

InChI=1S/C55H80N16O11/c56-37(16-7-24-62-54(57)58)50(78)70-29-11-20-42(70)52(80)69-28-9-18-40(69)48(76)64-32-45(73)66-39(31-35-14-5-2-6-15-35)47(75)67-38-21-22-44(72)61-26-23-46(74)71(43(53(81)82)17-8-25-63-55(59)60)33-36(30-34-12-3-1-4-13-34)65-49(77)41-19-10-27-68(41)51(38)79/h1-6,12-15,36-43H,7-11,16-33,56H2,(H,61,72)(H,64,76)(H,65,77)(H,66,73)(H,67,75)(H,81,82)(H4,57,58,62)(H4,59,60,63)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1