(2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide

C29H35F3N4O3 — CID 58635287

IUPAC(2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide
SMILESCCCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccc(C(F)(F)F)cc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C29H35F3N4O3/c1-5-6-9-20(25(33)37)22(16-17(2)3)27(38)35-26-28(39)36(4)23-11-8-7-10-21(23)24(34-26)18-12-14-19(15-13-18)29(30,31)32/h7-8,10-15,17,20,22,26H,5-6,9,16H2,1-4H3,(H2,33,37)(H,35,38)/t20-,22+,26+/m0/s1
InChIKeyJGVQRRLVTSRJHC-UNIVCBNLSA-N
MW544.62 g/mol
LogP4.92
Rot. Bonds10

About (2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide

(2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide (PubChem CID 58635287) has the molecular formula C29H35F3N4O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is (2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide
PubChem CID58635287
Molecular FormulaC29H35F3N4O3
Molecular Weight544.62 g/mol
Exact Mass544.27
IUPAC Name(2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide
SMILESCCCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccc(C(F)(F)F)cc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C29H35F3N4O3/c1-5-6-9-20(25(33)37)22(16-17(2)3)27(38)35-26-28(39)36(4)23-11-8-7-10-21(23)24(34-26)18-12-14-19(15-13-18)29(30,31)32/h7-8,10-15,17,20,22,26H,5-6,9,16H2,1-4H3,(H2,33,37)(H,35,38)/t20-,22+,26+/m0/s1
InChIKeyJGVQRRLVTSRJHC-UNIVCBNLSA-N
XLogP4.92
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

Bms-986115
CID 73388393
1-(2-fluorophenyl)-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
CID 5279172
Bms 906024
CID 66550890
L 768673
CID 9851380
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
Compound E
CID 11306390
2-(((3,5-difluorophenyl)acetyl)amino)-N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide
CID 22312320
2-[2,4-bis(trifluoromethyl)phenyl]-N-[1-[(2R)-butan-2-yl]-5-cyclopropyl-2-oxo-3H-1,4-benzodiazepin-3-yl]acetamide
CID 9871507
2-[2,4-bis(trifluoromethyl)phenyl]-N-[1-[(2S)-butan-2-yl]-5-cyclopropyl-2-oxo-3H-1,4-benzodiazepin-3-yl]acetamide
CID 44270964
CID 71712019
CID 71712019
CID 73441909
CID 73441909
(S)-3-(3,4-Difluoro-phenyl)-2-methyl-N-[(S)-1-methyl-2-oxo-5-(1-oxo-1,2-dihydro-isoquinolin-6-yl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-propionamide
CID 17747160

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide?
The IUPAC name of (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) is (2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide?
The canonical SMILES for (2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide is CCCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccc(C(F)(F)F)cc2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide?
The InChIKey is JGVQRRLVTSRJHC-UNIVCBNLSA-N. The full InChI is InChI=1S/C29H35F3N4O3/c1-5-6-9-20(25(33)37)22(16-17(2)3)27(38)35-26-28(39)36(4)23-11-8-7-10-21(23)24(34-26)18-12-14-19(15-13-18)29(30,31)32/h7-8,10-15,17,20,22,26H,5-6,9,16H2,1-4H3,(H2,33,37)(H,35,38)/t20-,22+,26+/m0/s1.
What are the key properties of (2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide?
(2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide has a molecular weight of 544.62 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide is sourced from PubChem (CID 58635287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).