(3S)-N-[(5S)-5-azanyl-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-6-(naphthalen-1-ylcarbonylamino)-1-oxidanylidene-hexan-2-yl]amino]-6-[2-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]ethanoylamino]-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-6-(thiophen-2-ylcarbonylamino)hexan-2-yl]amino]-1-oxidanylidene-6-[[(3R,4R,5R)-3,4,5-tris(oxidanyl)cyclohexen-1-yl]carbonylamino]hexan-2-yl]amino]-6-oxidanylidene-hexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Systemtic Name: (3S)-N-[(5S)-5-azanyl-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-6-(naphthalen-1-ylcarbonylamino)-1-oxidanylidene-hexan-2-yl]amino]-6-[2-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]ethanoylamino]-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-6-(thiophen-2-ylcarbonylamino)hexan-2-yl]amino]-1-oxidanylidene-6-[[(3R,4R,5R)-3,4,5-tris(oxidanyl)cyclohexen-1-yl]carbonylamino]hexan-2-yl]amino]-6-oxidanylidene-hexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide Openeye Name: (3S)-N-[(5S)-5-amino-6-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-carbamoyl-5-(naphthalene-1-carbonylamino)pentyl]carbamoyl]-5-[[2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)acetyl]amino]pentyl]carbamoyl]-5-(thiophene-2-carbonylamino)pentyl]carbamoyl]-5-[[(3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carbonyl]amino]pentyl]amino]-6-oxo-hexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide CAS Name: (3S)-N-[(5S)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[1-naphthalenyl(oxo)methyl]amino]-1-oxohexan-2-yl]amino]-6-[[2-(5-methyl-2,4-dioxo-1-pyrimidinyl)-1-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-6-[[oxo(thiophen-2-yl)methyl]amino]hexan-2-yl]amino]-1-oxo-6-[[oxo-[(3R,4R,5R)-3,4,5-trihydroxy-1-cyclohexenyl]methyl]amino]hexan-2-yl]amino]-6-oxohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide IUPAC Name: (3S)-N-[(5S)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(naphthalene-1-carbonylamino)-1-oxohexan-2-yl]amino]-6-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-6-(thiophene-2-carbonylamino)hexan-2-yl]amino]-1-oxo-6-[[(3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carbonyl]amino]hexan-2-yl]amino]-6-oxohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide Traditional Name: (3S)-N-[(5S)-5-amino-6-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-carbamoyl-5-(1-naphthoylamino)pentyl]carbamoyl]-5-[[2-(2,4-diketo-5-methyl-pyrimidin-1-yl)acetyl]amino]pentyl]carbamoyl]-5-(2-thenoylamino)pentyl]carbamoyl]-5-[[(3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carbonyl]amino]pentyl]amino]-6-keto-hexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide Formula: C70H94N14O15S MolecularWeight: 1403.64516

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN(C(=O)NC1=O)CC(=O)NCCCCC(C(=O)NC(CCCCNC(=O)C2=CC=CC3=CC=CC=C32)C(=O)N)NC(=O)C(CCCCNC(=O)C4=CC=CS4)NC(=O)C(CCCCNC(=O)C5=CC(C(C(C5)O)O)O)NC(=O)C(CCCCNC(=O)C6CC7=CC=CC=C7CN6)N

Isomeric SMILES

CC1=CN(C(=O)NC1=O)CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCNC(=O)C2=CC=CC3=CC=CC=C32)C(=O)N)NC(=O)[C@H](CCCCNC(=O)C4=CC=CS4)NC(=O)[C@H](CCCCNC(=O)C5=C[C@H]([C@@H]([C@@H](C5)O)O)O)NC(=O)[C@H](CCCCNC(=O)[C@@H]6CC7=CC=CC=C7CN6)N

InChI

InChI=1S/C70H94N14O15S/c1-42-40-84(70(99)83-61(42)90)41-58(87)73-30-12-8-27-52(66(95)79-50(60(72)89)25-7-13-32-75-63(92)48-23-16-21-43-18-4-5-22-47(43)48)81-68(97)53(28-10-15-34-77-69(98)57-29-17-35-100-57)82-67(96)51(26-9-14-31-74-62(91)46-37-55(85)59(88)56(86)38-46)80-64(93)49(71)24-6-11-33-76-65(94)54-36-44-19-2-3-20-45(44)39-78-54/h2-5,16-23,29,35,37,40,49-56,59,78,85-86,88H,6-15,24-28,30-34,36,38-39,41,71H2,1H3,(H2,72,89)(H,73,87)(H,74,91)(H,75,92)(H,76,94)(H,77,98)(H,79,95)(H,80,93)(H,81,97)(H,82,96)(H,83,90,99)/t49-,50-,51-,52-,53-,54-,55+,56+,59-/m0/s1