1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea

C29H30N6O4 — CID 135274781

IUPAC1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
SMILESC=CC(C)(CO)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(NC)c2)N=C(c2ccccn2)c2ccccc21
InChIInChI=1S/C29H30N6O4/c1-4-29(2,18-36)24(37)17-35-23-14-6-5-12-21(23)25(22-13-7-8-15-31-22)33-26(27(35)38)34-28(39)32-20-11-9-10-19(16-20)30-3/h4-16,26,30,36H,1,17-18H2,2-3H3,(H2,32,34,39)/t26-,29?/m0/s1
InChIKeyNCGDYMMYKKDCSV-QUWDGAPNSA-N
MW526.60 g/mol
LogP3.21
Rot. Bonds9

About 1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea

1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea (PubChem CID 135274781) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
PubChem CID135274781
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Name1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
SMILESC=CC(C)(CO)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(NC)c2)N=C(c2ccccn2)c2ccccc21
InChIInChI=1S/C29H30N6O4/c1-4-29(2,18-36)24(37)17-35-23-14-6-5-12-21(23)25(22-13-7-8-15-31-22)33-26(27(35)38)34-28(39)32-20-11-9-10-19(16-20)30-3/h4-16,26,30,36H,1,17-18H2,2-3H3,(H2,32,34,39)/t26-,29?/m0/s1
InChIKeyNCGDYMMYKKDCSV-QUWDGAPNSA-N
XLogP3.21
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea?
The IUPAC name of 1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea (CID 135274781) is 1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea?
The canonical SMILES for 1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea is C=CC(C)(CO)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(NC)c2)N=C(c2ccccn2)c2ccccc21.
What is the InChIKey of 1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea?
The InChIKey is NCGDYMMYKKDCSV-QUWDGAPNSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-4-29(2,18-36)24(37)17-35-23-14-6-5-12-21(23)25(22-13-7-8-15-31-22)33-26(27(35)38)34-28(39)32-20-11-9-10-19(16-20)30-3/h4-16,26,30,36H,1,17-18H2,2-3H3,(H2,32,34,39)/t26-,29?/m0/s1.
What are the key properties of 1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea?
1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea has a molecular weight of 526.60 g/mol, XLogP of 3.21, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea is sourced from PubChem (CID 135274781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).