[4-[(3S)-3-[[(2S,7S)-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-(9H-fluoren-9-ylmethoxy)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C80H89N7O17 — CID 163669630

About [4-[(3S)-3-[[(2S,7S)-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-(9H-fluoren-9-ylmethoxy)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[(3S)-3-[[(2S,7S)-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-(9H-fluoren-9-ylmethoxy)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 163669630) has the molecular formula C80H89N7O17 and a molecular weight of 1420.62 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S,7S)-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-(9H-fluoren-9-ylmethoxy)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S,7S)-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-(9H-fluoren-9-ylmethoxy)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 163669630
• Molecular Formula: C80H89N7O17
• Molecular Weight: 1420.62 g/mol
• Exact Mass: 1419.63
• IUPAC Name: [4-[(3S)-3-[[(2S,7S)-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-(9H-fluoren-9-ylmethoxy)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)C[C@H]1[C@H](O)N3C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CC[C@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)cc1)N=C[C@@H]1CC(C)=CN1C2=O
• InChI: InChI=1S/C80H89N7O17/c1-47(2)59(37-54(88)27-28-63(83-72(90)22-10-8-15-31-84-73(91)29-30-74(84)92)79(97)103-46-62-57-20-13-11-18-55(57)56-19-12-14-21-58(56)62)75(93)82-50(5)67(89)36-51-23-25-52(26-24-51)45-104-80(98)87-65-41-71(69(100-7)39-61(65)77(95)86-44-49(4)35-66(86)78(87)96)102-33-17-9-16-32-101-70-40-64-60(38-68(70)99-6)76(94)85-43-48(3)34-53(85)42-81-64/h11-14,18-21,23-26,29-30,38-44,47,50,53,59,62-63,66,78,96H,8-10,15-17,22,27-28,31-37,45-46H2,1-7H3,(H,82,93)(H,83,90)/t50-,53-,59-,63-,66-,78-/m0/s1
• InChIKey: IUDMPPKROSSNAR-FISAWSBRSA-N
• XLogP: 10.71
• TPSA: 295.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1420.62
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S,7S)-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-(9H-fluoren-9-ylmethoxy)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[(3S)-3-[[(2S,7S)-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-(9H-fluoren-9-ylmethoxy)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 163669630) is [4-[(3S)-3-[[(2S,7S)-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-(9H-fluoren-9-ylmethoxy)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[(3S)-3-[[(2S,7S)-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-(9H-fluoren-9-ylmethoxy)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[(3S)-3-[[(2S,7S)-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-(9H-fluoren-9-ylmethoxy)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)C[C@H]1[C@H](O)N3C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CC[C@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)cc1)N=C[C@@H]1CC(C)=CN1C2=O.

What is the InChIKey of [4-[(3S)-3-[[(2S,7S)-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-(9H-fluoren-9-ylmethoxy)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is IUDMPPKROSSNAR-FISAWSBRSA-N. The full InChI is InChI=1S/C80H89N7O17/c1-47(2)59(37-54(88)27-28-63(83-72(90)22-10-8-15-31-84-73(91)29-30-74(84)92)79(97)103-46-62-57-20-13-11-18-55(57)56-19-12-14-21-58(56)62)75(93)82-50(5)67(89)36-51-23-25-52(26-24-51)45-104-80(98)87-65-41-71(69(100-7)39-61(65)77(95)86-44-49(4)35-66(86)78(87)96)102-33-17-9-16-32-101-70-40-64-60(38-68(70)99-6)76(94)85-43-48(3)34-53(85)42-81-64/h11-14,18-21,23-26,29-30,38-44,47,50,53,59,62-63,66,78,96H,8-10,15-17,22,27-28,31-37,45-46H2,1-7H3,(H,82,93)(H,83,90)/t50-,53-,59-,63-,66-,78-/m0/s1.

What are the key properties of [4-[(3S)-3-[[(2S,7S)-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-(9H-fluoren-9-ylmethoxy)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[(3S)-3-[[(2S,7S)-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-(9H-fluoren-9-ylmethoxy)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1420.62 g/mol, XLogP of 10.71, 33 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S,7S)-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-(9H-fluoren-9-ylmethoxy)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 163669630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).