1-N-(3-methylbutyl)-1-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)cyclopentane-1,1-dicarboxamide

C28H34N4O3 — CID 20739721

IUPAC1-N-(3-methylbutyl)-1-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)cyclopentane-1,1-dicarboxamide
SMILESCC(C)CCNC(=O)C1(C(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCCC1
InChIInChI=1S/C28H34N4O3/c1-19(2)15-18-29-26(34)28(16-9-10-17-28)27(35)31-24-25(33)32(3)22-14-8-7-13-21(22)23(30-24)20-11-5-4-6-12-20/h4-8,11-14,19,24H,9-10,15-18H2,1-3H3,(H,29,34)(H,31,35)
InChIKeyMBLFHSVTVWFNBT-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.67
Rot. Bonds7

About 1-N-(3-methylbutyl)-1-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)cyclopentane-1,1-dicarboxamide

1-N-(3-methylbutyl)-1-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)cyclopentane-1,1-dicarboxamide (PubChem CID 20739721) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-N-(3-methylbutyl)-1-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)cyclopentane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(3-methylbutyl)-1-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)cyclopentane-1,1-dicarboxamide
PubChem CID20739721
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name1-N-(3-methylbutyl)-1-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)cyclopentane-1,1-dicarboxamide
SMILESCC(C)CCNC(=O)C1(C(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCCC1
InChIInChI=1S/C28H34N4O3/c1-19(2)15-18-29-26(34)28(16-9-10-17-28)27(35)31-24-25(33)32(3)22-14-8-7-13-21(22)23(30-24)20-11-5-4-6-12-20/h4-8,11-14,19,24H,9-10,15-18H2,1-3H3,(H,29,34)(H,31,35)
InChIKeyMBLFHSVTVWFNBT-UHFFFAOYSA-N
XLogP3.67
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methylbutyl)-1-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)cyclopentane-1,1-dicarboxamide?
The IUPAC name of 1-N-(3-methylbutyl)-1-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)cyclopentane-1,1-dicarboxamide (CID 20739721) is 1-N-(3-methylbutyl)-1-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)cyclopentane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(3-methylbutyl)-1-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)cyclopentane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(3-methylbutyl)-1-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)cyclopentane-1,1-dicarboxamide is CC(C)CCNC(=O)C1(C(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCCC1.
What is the InChIKey of 1-N-(3-methylbutyl)-1-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)cyclopentane-1,1-dicarboxamide?
The InChIKey is MBLFHSVTVWFNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-19(2)15-18-29-26(34)28(16-9-10-17-28)27(35)31-24-25(33)32(3)22-14-8-7-13-21(22)23(30-24)20-11-5-4-6-12-20/h4-8,11-14,19,24H,9-10,15-18H2,1-3H3,(H,29,34)(H,31,35).
What are the key properties of 1-N-(3-methylbutyl)-1-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)cyclopentane-1,1-dicarboxamide?
1-N-(3-methylbutyl)-1-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)cyclopentane-1,1-dicarboxamide has a molecular weight of 474.61 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methylbutyl)-1-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)cyclopentane-1,1-dicarboxamide is sourced from PubChem (CID 20739721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).