2-[[(3R)-2-[(2S)-2-[[2-[2-[[(2S,4R)-1-[(2S)-1-[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-2-[[(2R)-2,5-bis(azanyl)pentanoyl]amino]-4-methyl-pentanoyl]amino]pentanoyl]pyrrolidin-2-yl]carbonyl-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]ethanoylamino]-2-cyclopentyl-ethanoyl]amino]-3-oxidanyl-propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-2-cyclopentyl-ethanoic acid

Systemtic Name: 2-[[(3R)-2-[(2S)-2-[[2-[2-[[(2S,4R)-1-[(2S)-1-[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-2-[[(2R)-2,5-bis(azanyl)pentanoyl]amino]-4-methyl-pentanoyl]amino]pentanoyl]pyrrolidin-2-yl]carbonyl-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]ethanoylamino]-2-cyclopentyl-ethanoyl]amino]-3-oxidanyl-propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-2-cyclopentyl-ethanoic acid Openeye Name: 2-cyclopentyl-2-[[(3R)-2-[(2S)-2-[[2-cyclopentyl-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-hydroxy-propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid CAS Name: 2-cyclopentyl-2-[[[(3R)-2-[(2S)-2-[[2-cyclopentyl-2-[[2-[[[(2S,4R)-1-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2,5-diamino-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-4-hydroxy-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]acetic acid IUPAC Name: 2-cyclopentyl-2-[[(3R)-2-[(2S)-2-[[2-cyclopentyl-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid Traditional Name: 2-cyclopentyl-2-[[(3R)-2-[(2S)-2-[[2-cyclopentyl-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]prolyl]-4-hydroxy-prolyl]amino]acetyl]amino]acetyl]amino]-3-hydroxy-propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid Formula: C56H88N14O13 MolecularWeight: 1165.38392

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N2CC(CC2C(=O)NCC(=O)NC(C3CCCC3)C(=O)NC(CO)C(=O)N4CC5=CC=CC=C5CC4C(=O)NC(C6CCCC6)C(=O)O)O)NC(=O)C(CCCN)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)NCC(=O)NC(C3CCCC3)C(=O)N[C@@H](CO)C(=O)N4CC5=CC=CC=C5C[C@@H]4C(=O)NC(C6CCCC6)C(=O)O)O)NC(=O)[C@@H](CCCN)N

InChI

InChI=1S/C56H88N14O13/c1-31(2)24-39(64-47(74)37(58)18-9-21-57)48(75)63-38(19-10-22-61-56(59)60)52(79)68-23-11-20-41(68)54(81)70-29-36(72)26-43(70)49(76)62-27-44(73)66-45(32-12-3-4-13-32)51(78)65-40(30-71)53(80)69-28-35-17-8-7-16-34(35)25-42(69)50(77)67-46(55(82)83)33-14-5-6-15-33/h7-8,16-17,31-33,36-43,45-46,71-72H,3-6,9-15,18-30,57-58H2,1-2H3,(H,62,76)(H,63,75)(H,64,74)(H,65,78)(H,66,73)(H,67,77)(H,82,83)(H4,59,60,61)/t36-,37-,38+,39+,40+,41+,42-,43+,45?,46?/m1/s1