(2S)-2-[[(2S,3aS,7aS)-1-[(2R,3S)-1-[(2S)-2-[[(2S)-2-[2-[[(2S,3S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonyl-3-oxidanyl-pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]-3-oxidanyl-pyrrolidin-2-yl]carbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S,3aS,7aS)-1-[(2R,3S)-1-[(2S)-2-[[(2S)-2-[2-[[(2S,3S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonyl-3-oxidanyl-pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]-3-oxidanyl-pyrrolidin-2-yl]carbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S,3aS,7aS)-1-[(2R,3S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-3-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]-3-hydroxy-pyrrolidine-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[[(2S,3aS,7aS)-1-[[(2R,3S)-1-[(2S)-2-[[(2S)-2-[[2-[[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-3-hydroxy-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]-3-hydroxy-2-pyrrolidinyl]-oxomethyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-oxomethyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S,3aS,7aS)-1-[(2R,3S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-3-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3-hydroxypyrrolidine-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S,3aS,7aS)-1-[(2R,3S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]prolyl]-3-hydroxy-prolyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]-3-hydroxy-prolyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-guanidino-valeric acid Formula: C56H89N19O14 MolecularWeight: 1252.42476

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2C(C1)CC(N2C(=O)C3C(CCN3C(=O)C(CO)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)C5C(CCN5C(=O)C6CCCN6C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)O)C(=O)NC(CCCN=C(N)N)C(=O)O

Isomeric SMILES

C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@H]3[C@H](CCN3C(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)[C@@H]5[C@H](CCN5C(=O)[C@@H]6CCCN6C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C56H89N19O14/c57-32(13-6-20-64-54(58)59)45(80)69-33(14-7-21-65-55(60)61)49(84)72-23-9-17-38(72)51(86)73-24-18-40(77)43(73)48(83)67-28-42(79)68-35(26-30-10-2-1-3-11-30)46(81)71-36(29-76)50(85)74-25-19-41(78)44(74)52(87)75-37-16-5-4-12-31(37)27-39(75)47(82)70-34(53(88)89)15-8-22-66-56(62)63/h1-3,10-11,31-41,43-44,76-78H,4-9,12-29,57H2,(H,67,83)(H,68,79)(H,69,80)(H,70,82)(H,71,81)(H,88,89)(H4,58,59,64)(H4,60,61,65)(H4,62,63,66)/t31-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,43-,44+/m0/s1