(2S,3R)-N'-[1-(2-cyclobutylethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide

C32H42N4O3 — CID 69056291

IUPAC(2S,3R)-N'-[1-(2-cyclobutylethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
SMILESCCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CCC2CCC2)C1=O
InChIInChI=1S/C32H42N4O3/c1-4-11-24(29(33)37)26(20-21(2)3)31(38)35-30-32(39)36(19-18-22-12-10-13-22)27-17-9-8-16-25(27)28(34-30)23-14-6-5-7-15-23/h5-9,14-17,21-22,24,26,30H,4,10-13,18-20H2,1-3H3,(H2,33,37)(H,35,38)/t24-,26+,30?/m0/s1
InChIKeyQFMBUGLDMHFIFQ-FHHUFSQRSA-N
MW530.71 g/mol
LogP5.07
Rot. Bonds12

About (2S,3R)-N'-[1-(2-cyclobutylethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide

(2S,3R)-N'-[1-(2-cyclobutylethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide (PubChem CID 69056291) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is (2S,3R)-N'-[1-(2-cyclobutylethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[1-(2-cyclobutylethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
PubChem CID69056291
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC Name(2S,3R)-N'-[1-(2-cyclobutylethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
SMILESCCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CCC2CCC2)C1=O
InChIInChI=1S/C32H42N4O3/c1-4-11-24(29(33)37)26(20-21(2)3)31(38)35-30-32(39)36(19-18-22-12-10-13-22)27-17-9-8-16-25(27)28(34-30)23-14-6-5-7-15-23/h5-9,14-17,21-22,24,26,30H,4,10-13,18-20H2,1-3H3,(H2,33,37)(H,35,38)/t24-,26+,30?/m0/s1
InChIKeyQFMBUGLDMHFIFQ-FHHUFSQRSA-N
XLogP5.07
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-N'-[1-(2-cyclobutylethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R)-2-butyl-N'-[1-(cyclohexylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide
CID 69062639
(2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide
CID 68581791
(2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
CID 69066764
(2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide
CID 58635287
(2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[1-[[3-(2,4-dichlorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 69060310
(2S,3R)-N'-[(3S)-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(1,1-difluoropropyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 90083803
2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide
CID 68948595
(2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide
CID 69092268
(2S,3R)-N'-[2-oxo-5-phenyl-1-(tritritiomethyl)-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 66551082
(2S)-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
CID 58754606
(2R,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
CID 23351268
[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate
CID 118316851

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-[1-(2-cyclobutylethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide?
The IUPAC name of (2S,3R)-N'-[1-(2-cyclobutylethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide (CID 69056291) is (2S,3R)-N'-[1-(2-cyclobutylethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide.
What is the SMILES notation for (2S,3R)-N'-[1-(2-cyclobutylethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide?
The canonical SMILES for (2S,3R)-N'-[1-(2-cyclobutylethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide is CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CCC2CCC2)C1=O.
What is the InChIKey of (2S,3R)-N'-[1-(2-cyclobutylethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide?
The InChIKey is QFMBUGLDMHFIFQ-FHHUFSQRSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-4-11-24(29(33)37)26(20-21(2)3)31(38)35-30-32(39)36(19-18-22-12-10-13-22)27-17-9-8-16-25(27)28(34-30)23-14-6-5-7-15-23/h5-9,14-17,21-22,24,26,30H,4,10-13,18-20H2,1-3H3,(H2,33,37)(H,35,38)/t24-,26+,30?/m0/s1.
What are the key properties of (2S,3R)-N'-[1-(2-cyclobutylethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide?
(2S,3R)-N'-[1-(2-cyclobutylethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide has a molecular weight of 530.71 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-[1-(2-cyclobutylethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide is sourced from PubChem (CID 69056291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).