4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[6-[5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]carbamoyl]-4-methylthiophen-2-yl]-3-pyridinyl]-1-methylpyrrole-2-carboxamide

C59H67N11O11S — CID 166963060

About 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[6-[5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]carbamoyl]-4-methylthiophen-2-yl]-3-pyridinyl]-1-methylpyrrole-2-carboxamide

4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[6-[5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]carbamoyl]-4-methylthiophen-2-yl]-3-pyridinyl]-1-methylpyrrole-2-carboxamide (PubChem CID 166963060) has the molecular formula C59H67N11O11S and a molecular weight of 1138.32 g/mol. Its IUPAC name is 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[6-[5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]carbamoyl]-4-methylthiophen-2-yl]-3-pyridinyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[6-[5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]carbamoyl]-4-methylthiophen-2-yl]-3-pyridinyl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 166963060
• Molecular Formula: C59H67N11O11S
• Molecular Weight: 1138.32 g/mol
• Exact Mass: 1137.47
• IUPAC Name: 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[6-[5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]carbamoyl]-4-methylthiophen-2-yl]-3-pyridinyl]-1-methylpyrrole-2-carboxamide
• SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C)c(C(=O)Nc5ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)s4)nc3)n(C)c1)N=C[C@@H]1CCCCN1C2=O
• InChI: InChI=1S/C59H67N11O11S/c1-34(2)53(67-50(72)14-8-7-10-25-70-51(73)22-23-52(70)74)57(77)62-36(4)55(75)64-37-16-18-38(19-17-37)65-58(78)54-35(3)27-48(82-54)43-21-20-39(31-60-43)66-56(76)45-28-40(33-68(45)5)63-49(71)15-12-26-81-47-30-44-42(29-46(47)80-6)59(79)69-24-11-9-13-41(69)32-61-44/h16-23,27-34,36,41,53H,7-15,24-26H2,1-6H3,(H,62,77)(H,63,71)(H,64,75)(H,65,78)(H,66,76)(H,67,72)/t36-,41-,53-/m0/s1
• InChIKey: XVUDMYYNELMPKR-KOBRGAPYSA-N
• XLogP: 7.55
• TPSA: 280.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1138.32
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[6-[5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]carbamoyl]-4-methylthiophen-2-yl]-3-pyridinyl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[6-[5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]carbamoyl]-4-methylthiophen-2-yl]-3-pyridinyl]-1-methylpyrrole-2-carboxamide (CID 166963060) is 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[6-[5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]carbamoyl]-4-methylthiophen-2-yl]-3-pyridinyl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[6-[5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]carbamoyl]-4-methylthiophen-2-yl]-3-pyridinyl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[6-[5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]carbamoyl]-4-methylthiophen-2-yl]-3-pyridinyl]-1-methylpyrrole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C)c(C(=O)Nc5ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)s4)nc3)n(C)c1)N=C[C@@H]1CCCCN1C2=O.

What is the InChIKey of 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[6-[5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]carbamoyl]-4-methylthiophen-2-yl]-3-pyridinyl]-1-methylpyrrole-2-carboxamide?

The InChIKey is XVUDMYYNELMPKR-KOBRGAPYSA-N. The full InChI is InChI=1S/C59H67N11O11S/c1-34(2)53(67-50(72)14-8-7-10-25-70-51(73)22-23-52(70)74)57(77)62-36(4)55(75)64-37-16-18-38(19-17-37)65-58(78)54-35(3)27-48(82-54)43-21-20-39(31-60-43)66-56(76)45-28-40(33-68(45)5)63-49(71)15-12-26-81-47-30-44-42(29-46(47)80-6)59(79)69-24-11-9-13-41(69)32-61-44/h16-23,27-34,36,41,53H,7-15,24-26H2,1-6H3,(H,62,77)(H,63,71)(H,64,75)(H,65,78)(H,66,76)(H,67,72)/t36-,41-,53-/m0/s1.

What are the key properties of 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[6-[5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]carbamoyl]-4-methylthiophen-2-yl]-3-pyridinyl]-1-methylpyrrole-2-carboxamide?

4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[6-[5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]carbamoyl]-4-methylthiophen-2-yl]-3-pyridinyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 1138.32 g/mol, XLogP of 7.55, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[6-[5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]carbamoyl]-4-methylthiophen-2-yl]-3-pyridinyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 166963060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).