[4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C74H83N9O17 — CID 156901696

About [4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 156901696) has the molecular formula C74H83N9O17 and a molecular weight of 1370.52 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 156901696
• Molecular Formula: C74H83N9O17
• Molecular Weight: 1370.52 g/mol
• Exact Mass: 1369.59
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1[C@H](O)N3C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CC[C@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)cc1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C74H83N9O17/c1-43(2)67(79-64(85)28-27-55(78-63(84)22-7-6-12-31-82-65(86)29-30-66(82)87)73(93)99-42-54-50-19-10-8-17-48(50)49-18-9-11-20-51(49)54)69(89)76-44(3)68(88)77-46-25-23-45(24-26-46)41-100-74(94)83-58-39-62(60(96-5)37-53(58)71(91)81-33-14-21-57(81)72(83)92)98-35-15-34-97-61-38-56-52(36-59(61)95-4)70(90)80-32-13-16-47(80)40-75-56/h8-11,17-20,23-26,29-30,36-40,43-44,47,54-55,57,67,72,92H,6-7,12-16,21-22,27-28,31-35,41-42H2,1-5H3,(H,76,89)(H,77,88)(H,78,84)(H,79,85)/t44-,47-,55-,57-,67-,72-/m0/s1
• InChIKey: DQNHSDGARZLKAG-WSYOVCOUSA-N
• XLogP: 7.64
• TPSA: 319.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1370.52
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	5
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-[[(2S)-2-[[(2S)-2-[[(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 156901696) is [4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1[C@H](O)N3C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CC[C@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)cc1)N=C[C@@H]1CCCN1C2=O.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is DQNHSDGARZLKAG-WSYOVCOUSA-N. The full InChI is InChI=1S/C74H83N9O17/c1-43(2)67(79-64(85)28-27-55(78-63(84)22-7-6-12-31-82-65(86)29-30-66(82)87)73(93)99-42-54-50-19-10-8-17-48(50)49-18-9-11-20-51(49)54)69(89)76-44(3)68(88)77-46-25-23-45(24-26-46)41-100-74(94)83-58-39-62(60(96-5)37-53(58)71(91)81-33-14-21-57(81)72(83)92)98-35-15-34-97-61-38-56-52(36-59(61)95-4)70(90)80-32-13-16-47(80)40-75-56/h8-11,17-20,23-26,29-30,36-40,43-44,47,54-55,57,67,72,92H,6-7,12-16,21-22,27-28,31-35,41-42H2,1-5H3,(H,76,89)(H,77,88)(H,78,84)(H,79,85)/t44-,47-,55-,57-,67-,72-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1370.52 g/mol, XLogP of 7.64, 29 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 156901696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).