[4-[[(2S)-2-[[(2S)-2-[3-[2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]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

C65H83N9O16 — CID 164837320

About [4-[[(2S)-2-[[(2S)-2-[3-[2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]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-[[(2S)-2-[[(2S)-2-[3-[2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]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 164837320) has the molecular formula C65H83N9O16 and a molecular weight of 1246.43 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[3-[2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]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-[[(2S)-2-[[(2S)-2-[3-[2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]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: 164837320
• Molecular Formula: C65H83N9O16
• Molecular Weight: 1246.43 g/mol
• Exact Mass: 1245.60
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[3-[2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]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(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCNC(=O)CCN3C(=O)CC(C(C)(C)C)C3=O)C(C)C)cc1)N=C[C@@H]1CC(C)=CN1C2=O
• InChI: InChI=1S/C65H83N9O16/c1-37(2)57(70-55(76)19-24-87-25-20-66-54(75)18-21-71-56(77)30-46(62(71)82)65(6,7)8)59(79)68-40(5)58(78)69-42-16-14-41(15-17-42)36-90-64(84)74-48-32-53(51(86-10)29-45(48)61(81)73-35-39(4)27-49(73)63(74)83)89-23-13-11-12-22-88-52-31-47-44(28-50(52)85-9)60(80)72-34-38(3)26-43(72)33-67-47/h14-17,28-29,31-35,37,40,43,46,49,57,63,83H,11-13,18-27,30,36H2,1-10H3,(H,66,75)(H,68,79)(H,69,78)(H,70,76)/t40-,43-,46?,49-,57-,63-/m0/s1
• InChIKey: YBNYGPRRPXLGSU-IGBNSGSESA-N
• XLogP: 6.68
• TPSA: 302.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.43
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-[3-[2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]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-[[(2S)-2-[[(2S)-2-[3-[2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]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 164837320) is [4-[[(2S)-2-[[(2S)-2-[3-[2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]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-[[(2S)-2-[[(2S)-2-[3-[2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]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-[[(2S)-2-[[(2S)-2-[3-[2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]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(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCNC(=O)CCN3C(=O)CC(C(C)(C)C)C3=O)C(C)C)cc1)N=C[C@@H]1CC(C)=CN1C2=O.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[3-[2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]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 YBNYGPRRPXLGSU-IGBNSGSESA-N. The full InChI is InChI=1S/C65H83N9O16/c1-37(2)57(70-55(76)19-24-87-25-20-66-54(75)18-21-71-56(77)30-46(62(71)82)65(6,7)8)59(79)68-40(5)58(78)69-42-16-14-41(15-17-42)36-90-64(84)74-48-32-53(51(86-10)29-45(48)61(81)73-35-39(4)27-49(73)63(74)83)89-23-13-11-12-22-88-52-31-47-44(28-50(52)85-9)60(80)72-34-38(3)26-43(72)33-67-47/h14-17,28-29,31-35,37,40,43,46,49,57,63,83H,11-13,18-27,30,36H2,1-10H3,(H,66,75)(H,68,79)(H,69,78)(H,70,76)/t40-,43-,46?,49-,57-,63-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[3-[2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]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-[[(2S)-2-[[(2S)-2-[3-[2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]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 1246.43 g/mol, XLogP of 6.68, 27 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[3-[2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]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 164837320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).