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

C29H27F3N4O3 — CID 71712019

IUPAC(2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H27F3N4O3/c1-36-22-15-9-8-14-20(22)24(19-12-6-3-7-13-19)34-26(28(36)39)35-27(38)21(16-17-29(30,31)32)23(25(33)37)18-10-4-2-5-11-18/h2-15,21,23,26H,16-17H2,1H3,(H2,33,37)(H,35,38)/t21-,23+,26-/m1/s1
InChIKeyDPJSWEWXBIYMHC-VIICAESSSA-N
MW536.55 g/mol
LogP4.17
Rot. Bonds8

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

(2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 71712019) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID71712019
Molecular FormulaC29H27F3N4O3
Molecular Weight536.55 g/mol
Exact Mass536.20
IUPAC Name(2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H27F3N4O3/c1-36-22-15-9-8-14-20(22)24(19-12-6-3-7-13-19)34-26(28(36)39)35-27(38)21(16-17-29(30,31)32)23(25(33)37)18-10-4-2-5-11-18/h2-15,21,23,26H,16-17H2,1H3,(H2,33,37)(H,35,38)/t21-,23+,26-/m1/s1
InChIKeyDPJSWEWXBIYMHC-VIICAESSSA-N
XLogP4.17
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

Bms-986115
CID 73388393
L 365260
CID 5311201
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
(S)-2-(2-(3,5-Difluorophenyl)acetamido)-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide
CID 11454028
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
CID 104929
CID 104929
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
(2S,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4benzodiazepin-3-yl]butanamide
CID 9985203

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide (CID 71712019) is (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide is CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2ccccc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is DPJSWEWXBIYMHC-VIICAESSSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c1-36-22-15-9-8-14-20(22)24(19-12-6-3-7-13-19)34-26(28(36)39)35-27(38)21(16-17-29(30,31)32)23(25(33)37)18-10-4-2-5-11-18/h2-15,21,23,26H,16-17H2,1H3,(H2,33,37)(H,35,38)/t21-,23+,26-/m1/s1.
What are the key properties of (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?
(2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 536.55 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 71712019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).