(2S)-2-[[(2S)-2-[(2R,12S)-12-[[(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]-3,9,13-tris(oxidanylidene)-2-(phenylmethyl)-1,4,8-triazacyclotridec-4-yl]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[(2R,12S)-12-[[(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]-3,9,13-tris(oxidanylidene)-2-(phenylmethyl)-1,4,8-triazacyclotridec-4-yl]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[(2R,12S)-12-[[(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]-2-benzyl-3,9,13-trioxo-1,4,8-triazacyclotridec-4-yl]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[(2R,12S)-12-[[(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]-3,9,13-trioxo-2-(phenylmethyl)-1,4,8-triazacyclotridec-4-yl]-1-oxo-3-phenylpropyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[(2R,12S)-12-[[(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]-2-benzyl-3,9,13-trioxo-1,4,8-triazacyclotridec-4-yl]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[(2R,12S)-12-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-guanidino-pentanoyl]prolyl]prolyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-2-benzyl-3,9,13-triketo-1,4,8-triazacyclotridec-4-yl]-3-phenyl-propanoyl]amino]-5-guanidino-valeric acid Formula: C59H82N16O11 MolecularWeight: 1191.38298

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC4CCC(=O)NCCCN(C(=O)C(NC4=O)CC5=CC=CC=C5)C(CC6=CC=CC=C6)C(=O)NC(CCCN=C(N)N)C(=O)O

Isomeric SMILES

C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@H]4CCC(=O)NCCCN(C(=O)[C@H](NC4=O)CC5=CC=CC=C5)[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C59H82N16O11/c60-40(21-10-27-66-58(61)62)54(82)74-31-13-24-46(74)56(84)73-30-12-23-45(73)52(80)68-36-49(77)69-43(33-37-15-4-1-5-16-37)51(79)70-41-25-26-48(76)65-29-14-32-75(55(83)44(72-50(41)78)34-38-17-6-2-7-18-38)47(35-39-19-8-3-9-20-39)53(81)71-42(57(85)86)22-11-28-67-59(63)64/h1-9,15-20,40-47H,10-14,21-36,60H2,(H,65,76)(H,68,80)(H,69,77)(H,70,79)(H,71,81)(H,72,78)(H,85,86)(H4,61,62,66)(H4,63,64,67)/t40-,41-,42-,43-,44+,45-,46-,47-/m0/s1