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

Systemtic Name: (2R,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-1-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-acetamido-5-azanyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]carbonyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-2-methyl-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-naphthalen-2-yl-propanoyl]amino]-3-methyl-pentanoic acid Openeye Name: (2R,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-acetamido-5-amino-pentanoyl]amino]-5-guanidino-pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-2-methyl-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-3-methyl-pentanoic acid CAS Name: (2R,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[[(2S)-1-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-acetamido-5-amino-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-2-methyl-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(2-naphthalenyl)-1-oxopropyl]amino]-3-methylpentanoic acid IUPAC Name: (2R,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-acetamido-5-aminopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-2-methyl-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoic acid Traditional Name: (2R,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-acetamido-5-amino-pentanoyl]amino]-5-guanidino-pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]prolyl]amino]acetyl]amino]-2-methyl-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-3-methyl-valeric acid Formula: C61H87N13O12 MolecularWeight: 1194.42338

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)O)NC(=O)C(CC1=CC2=CC=CC=C2C=C1)NC(=O)C(CO)NC(=O)C(C)(CC3=CC=CC=C3)NC(=O)CNC(=O)C4CCCN4C(=O)C5CC6CCCCC6N5C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN)NC(=O)C

Isomeric SMILES

CC[C@H](C)[C@H](C(=O)O)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)[C@H](CO)NC(=O)[C@](C)(CC3=CC=CC=C3)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]5C[C@@H]6CCCC[C@@H]6N5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN)NC(=O)C

InChI

InChI=1S/C61H87N13O12/c1-5-36(2)51(58(84)85)71-53(79)45(31-39-25-26-40-18-9-10-19-41(40)30-39)69-54(80)46(35-75)70-59(86)61(4,33-38-16-7-6-8-17-38)72-50(77)34-66-55(81)48-24-15-29-73(48)57(83)49-32-42-20-11-12-23-47(42)74(49)56(82)44(22-14-28-65-60(63)64)68-52(78)43(21-13-27-62)67-37(3)76/h6-10,16-19,25-26,30,36,42-49,51,75H,5,11-15,20-24,27-29,31-35,62H2,1-4H3,(H,66,81)(H,67,76)(H,68,78)(H,69,80)(H,70,86)(H,71,79)(H,72,77)(H,84,85)(H4,63,64,65)/t36-,42-,43-,44-,45+,46-,47-,48-,49-,51+,61-/m0/s1