3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid

C26H24N4O5 — CID 10073533

IUPAC3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
SMILESCOc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CCC(=O)O)C2=O)c1
InChIInChI=1S/C26H24N4O5/c1-35-19-11-7-10-18(16-19)27-26(34)29-24-25(33)30(15-14-22(31)32)21-13-6-5-12-20(21)23(28-24)17-8-3-2-4-9-17/h2-13,16,24H,14-15H2,1H3,(H,31,32)(H2,27,29,34)
InChIKeyGWCNKUPWOROOTO-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.50
Rot. Bonds7

About 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid

3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid (PubChem CID 10073533) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
PubChem CID10073533
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
SMILESCOc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CCC(=O)O)C2=O)c1
InChIInChI=1S/C26H24N4O5/c1-35-19-11-7-10-18(16-19)27-26(34)29-24-25(33)30(15-14-22(31)32)21-13-6-5-12-20(21)23(28-24)17-8-3-2-4-9-17/h2-13,16,24H,14-15H2,1H3,(H,31,32)(H2,27,29,34)
InChIKeyGWCNKUPWOROOTO-UHFFFAOYSA-N
XLogP3.50
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid (CID 10073533) is 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid is COc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CCC(=O)O)C2=O)c1.
What is the InChIKey of 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid?
The InChIKey is GWCNKUPWOROOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-35-19-11-7-10-18(16-19)27-26(34)29-24-25(33)30(15-14-22(31)32)21-13-6-5-12-20(21)23(28-24)17-8-3-2-4-9-17/h2-13,16,24H,14-15H2,1H3,(H,31,32)(H2,27,29,34).
What are the key properties of 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid?
3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid has a molecular weight of 472.50 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid is sourced from PubChem (CID 10073533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).