2-[[(3R)-2-[(2S)-2-[[2-[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-5-azanyl-pentanoyl]amino]-4-methyl-pentanoyl]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-[[(2R)-2-acetamido-5-azanyl-pentanoyl]amino]-4-methyl-pentanoyl]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-[[(2R)-2-acetamido-5-amino-pentanoyl]amino]-4-methyl-pentanoyl]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-[[(2R)-2-acetamido-5-amino-1-oxopentyl]amino]-4-methyl-1-oxopentyl]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-[[(2R)-2-acetamido-5-aminopentanoyl]amino]-4-methylpentanoyl]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-[[(2R)-2-acetamido-5-amino-pentanoyl]amino]-4-methyl-pentanoyl]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: C58H90N14O14 MolecularWeight: 1207.4206

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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)NC(=O)C

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)NC(=O)C

InChI

InChI=1S/C58H90N14O14/c1-32(2)25-41(66-49(77)39(19-10-22-59)64-33(3)74)50(78)65-40(20-11-23-62-58(60)61)54(82)70-24-12-21-43(70)56(84)72-30-38(75)27-45(72)51(79)63-28-46(76)68-47(34-13-4-5-14-34)53(81)67-42(31-73)55(83)71-29-37-18-9-8-17-36(37)26-44(71)52(80)69-48(57(85)86)35-15-6-7-16-35/h8-9,17-18,32,34-35,38-45,47-48,73,75H,4-7,10-16,19-31,59H2,1-3H3,(H,63,79)(H,64,74)(H,65,78)(H,66,77)(H,67,81)(H,68,76)(H,69,80)(H,85,86)(H4,60,61,62)/t38-,39-,40+,41+,42+,43+,44-,45+,47?,48?/m1/s1