2-[[(3R)-2-[(2S)-2-[[2-[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-azanyl-3-naphthalen-2-yl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]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)-2-[[(2S)-2-azanyl-3-naphthalen-2-yl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]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-[[(3R)-2-[(2S)-2-[[2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(2-naphthyl)propanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-2-cyclopentyl-acetyl]amino]-3-hydroxy-propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-cyclopentyl-acetic acid CAS Name: 2-[[[(3R)-2-[(2S)-2-[[2-[[2-[[[(2S,4R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(2-naphthalenyl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-4-hydroxy-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-2-cyclopentyl-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-2-cyclopentylacetic acid IUPAC Name: 2-[[(3R)-2-[(2S)-2-[[2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-2-cyclopentylacetyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-cyclopentylacetic acid Traditional Name: 2-[[(3R)-2-[(2S)-2-[[2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(2-naphthyl)propanoyl]amino]-5-guanidino-pentanoyl]prolyl]-4-hydroxy-prolyl]amino]acetyl]amino]-2-cyclopentyl-acetyl]amino]-3-hydroxy-propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-cyclopentyl-acetic acid Formula: C58H78N12O12 MolecularWeight: 1135.31312

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C1)C(C(=O)NC(CO)C(=O)N2CC3=CC=CC=C3CC2C(=O)NC(C4CCCC4)C(=O)O)NC(=O)CNC(=O)C5CC(CN5C(=O)C6CCCN6C(=O)C(CCCN=C(N)N)NC(=O)C(CC7=CC8=CC=CC=C8C=C7)N)O

Isomeric SMILES

C1CCC(C1)C(C(=O)N[C@@H](CO)C(=O)N2CC3=CC=CC=C3C[C@@H]2C(=O)NC(C4CCCC4)C(=O)O)NC(=O)CNC(=O)[C@@H]5C[C@H](CN5C(=O)[C@@H]6CCCN6C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC7=CC8=CC=CC=C8C=C7)N)O

InChI

InChI=1S/C58H78N12O12/c59-41(26-33-21-22-34-11-1-6-16-37(34)25-33)50(74)64-42(19-9-23-62-58(60)61)54(78)68-24-10-20-44(68)56(80)70-31-40(72)28-46(70)51(75)63-29-47(73)66-48(35-12-2-3-13-35)53(77)65-43(32-71)55(79)69-30-39-18-8-7-17-38(39)27-45(69)52(76)67-49(57(81)82)36-14-4-5-15-36/h1,6-8,11,16-18,21-22,25,35-36,40-46,48-49,71-72H,2-5,9-10,12-15,19-20,23-24,26-32,59H2,(H,63,75)(H,64,74)(H,65,77)(H,66,73)(H,67,76)(H,81,82)(H4,60,61,62)/t40-,41+,42+,43+,44+,45-,46+,48?,49?/m1/s1