1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-pyrrolidin-1-ylphenyl)urea

C32H35N5O3 — CID 15291593

IUPAC1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-pyrrolidin-1-ylphenyl)urea
SMILESCC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N3CCCC3)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C32H35N5O3/c1-32(2,3)27(38)21-37-26-17-8-7-16-25(26)28(22-12-5-4-6-13-22)34-29(30(37)39)35-31(40)33-23-14-11-15-24(20-23)36-18-9-10-19-36/h4-8,11-17,20,29H,9-10,18-19,21H2,1-3H3,(H2,33,35,40)/t29-/m0/s1
InChIKeyVHSNBOLZHNBSQG-LJAQVGFWSA-N
MW537.66 g/mol
LogP5.23
Rot. Bonds6

About 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-pyrrolidin-1-ylphenyl)urea

1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-pyrrolidin-1-ylphenyl)urea (PubChem CID 15291593) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-pyrrolidin-1-ylphenyl)urea
PubChem CID15291593
Molecular FormulaC32H35N5O3
Molecular Weight537.66 g/mol
Exact Mass537.27
IUPAC Name1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-pyrrolidin-1-ylphenyl)urea
SMILESCC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N3CCCC3)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C32H35N5O3/c1-32(2,3)27(38)21-37-26-17-8-7-16-25(26)28(22-12-5-4-6-13-22)34-29(30(37)39)35-31(40)33-23-14-11-15-24(20-23)36-18-9-10-19-36/h4-8,11-17,20,29H,9-10,18-19,21H2,1-3H3,(H2,33,35,40)/t29-/m0/s1
InChIKeyVHSNBOLZHNBSQG-LJAQVGFWSA-N
XLogP5.23
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

L 365260
CID 5311201
1-(2-fluorophenyl)-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
CID 5279172
L-736380
CID 9935175
1-((R)-5-Cyclohexyl-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-m-tolyl-urea
CID 9953071
CID 104929
CID 104929
1-[(R)-1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 10322988
1-(4-Chloro-phenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-yl-ethyl)-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-urea
CID 10414170
1-((R)-5-Cyclohexyl-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-{4-methyl-3-[methyl-(1H-tetrazol-5-yl)-amino]-phenyl}-urea
CID 10673039
N-(3-{3-[1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-ureido}-phenyl)-formamide
CID 10673307
1-[1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-(3-nitro-phenyl)-urea
CID 10744359
1-((R)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-{3-[methyl-(1H-tetrazol-5-yl)-amino]-phenyl}-urea
CID 10814625
1-((R)-5-Cyclohexyl-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-[3-(1H-tetrazol-5-ylamino)-phenyl]-urea
CID 11798691

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-pyrrolidin-1-ylphenyl)urea (CID 15291593) is 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-pyrrolidin-1-ylphenyl)urea is CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N3CCCC3)c2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-pyrrolidin-1-ylphenyl)urea?
The InChIKey is VHSNBOLZHNBSQG-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-32(2,3)27(38)21-37-26-17-8-7-16-25(26)28(22-12-5-4-6-13-22)34-29(30(37)39)35-31(40)33-23-14-11-15-24(20-23)36-18-9-10-19-36/h4-8,11-17,20,29H,9-10,18-19,21H2,1-3H3,(H2,33,35,40)/t29-/m0/s1.
What are the key properties of 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-pyrrolidin-1-ylphenyl)urea?
1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-pyrrolidin-1-ylphenyl)urea has a molecular weight of 537.66 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 15291593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).