(3R)-2,5-dimethyl-3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid;prop-1-ene

C27H33N3O4 — CID 142097510

IUPAC(3R)-2,5-dimethyl-3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid;prop-1-ene
SMILESC=CC.CC(C)C[C@@H](C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O)C(C)C(=O)O
InChIInChI=1S/C24H27N3O4.C3H6/c1-14(2)13-18(15(3)24(30)31)22(28)27-21-23(29)25-19-12-8-7-11-17(19)20(26-21)16-9-5-4-6-10-16;1-3-2/h4-12,14-15,18,21H,13H2,1-3H3,(H,25,29)(H,27,28)(H,30,31);3H,1H2,2H3/t15?,18-,21?;/m1./s1
InChIKeyDLERZBAGAPCYNV-PLRGJWQPSA-N
MW463.58 g/mol
LogP4.49
Rot. Bonds7

About (3R)-2,5-dimethyl-3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid;prop-1-ene

(3R)-2,5-dimethyl-3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid;prop-1-ene (PubChem CID 142097510) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is (3R)-2,5-dimethyl-3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid;prop-1-ene.

Molecular Properties

Compound Name(3R)-2,5-dimethyl-3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid;prop-1-ene
PubChem CID142097510
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name(3R)-2,5-dimethyl-3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid;prop-1-ene
SMILESC=CC.CC(C)C[C@@H](C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O)C(C)C(=O)O
InChIInChI=1S/C24H27N3O4.C3H6/c1-14(2)13-18(15(3)24(30)31)22(28)27-21-23(29)25-19-12-8-7-11-17(19)20(26-21)16-9-5-4-6-10-16;1-3-2/h4-12,14-15,18,21H,13H2,1-3H3,(H,25,29)(H,27,28)(H,30,31);3H,1H2,2H3/t15?,18-,21?;/m1./s1
InChIKeyDLERZBAGAPCYNV-PLRGJWQPSA-N
XLogP4.49
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide
CID 142005631
2-amino-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenylacetamide
CID 66755771
(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 86343132
N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide
CID 146242559
2-hydroxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 5279184
(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 73442433
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1,2-oxazole-5-carboxamide
CID 10043226
2-(3,3-difluorocyclobutyl)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 123417546
1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
CID 5279351
benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
CID 22354565
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)naphthalene-1-carboxamide
CID 14208215
methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate
CID 59976831

Frequently Asked Questions

What is the IUPAC name of (3R)-2,5-dimethyl-3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid;prop-1-ene?
The IUPAC name of (3R)-2,5-dimethyl-3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid;prop-1-ene (CID 142097510) is (3R)-2,5-dimethyl-3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid;prop-1-ene.
What is the SMILES notation for (3R)-2,5-dimethyl-3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid;prop-1-ene?
The canonical SMILES for (3R)-2,5-dimethyl-3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid;prop-1-ene is C=CC.CC(C)C[C@@H](C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O)C(C)C(=O)O.
What is the InChIKey of (3R)-2,5-dimethyl-3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid;prop-1-ene?
The InChIKey is DLERZBAGAPCYNV-PLRGJWQPSA-N. The full InChI is InChI=1S/C24H27N3O4.C3H6/c1-14(2)13-18(15(3)24(30)31)22(28)27-21-23(29)25-19-12-8-7-11-17(19)20(26-21)16-9-5-4-6-10-16;1-3-2/h4-12,14-15,18,21H,13H2,1-3H3,(H,25,29)(H,27,28)(H,30,31);3H,1H2,2H3/t15?,18-,21?;/m1./s1.
What are the key properties of (3R)-2,5-dimethyl-3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid;prop-1-ene?
(3R)-2,5-dimethyl-3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid;prop-1-ene has a molecular weight of 463.58 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,5-dimethyl-3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid;prop-1-ene is sourced from PubChem (CID 142097510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).