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

C25H27F3N4O3 — CID 118732179

IUPAC(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-propyl-3-(2,2,2-trifluoroethyl)butanediamide
SMILESCCCC(C(N)=O)[C@@H](CC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C25H27F3N4O3/c1-3-9-16(21(29)33)18(14-25(26,27)28)23(34)31-22-24(35)32(2)19-13-8-7-12-17(19)20(30-22)15-10-5-4-6-11-15/h4-8,10-13,16,18,22H,3,9,14H2,1-2H3,(H2,29,33)(H,31,34)/t16?,18-,22-/m1/s1
InChIKeyOTUPLGMOMNWEEM-AGVRXMCOSA-N
MW488.51 g/mol
LogP3.41
Rot. Bonds8

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

(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-propyl-3-(2,2,2-trifluoroethyl)butanediamide (PubChem CID 118732179) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is (2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-propyl-3-(2,2,2-trifluoroethyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-propyl-3-(2,2,2-trifluoroethyl)butanediamide
PubChem CID118732179
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-propyl-3-(2,2,2-trifluoroethyl)butanediamide
SMILESCCCC(C(N)=O)[C@@H](CC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C25H27F3N4O3/c1-3-9-16(21(29)33)18(14-25(26,27)28)23(34)31-22-24(35)32(2)19-13-8-7-12-17(19)20(30-22)15-10-5-4-6-11-15/h4-8,10-13,16,18,22H,3,9,14H2,1-2H3,(H2,29,33)(H,31,34)/t16?,18-,22-/m1/s1
InChIKeyOTUPLGMOMNWEEM-AGVRXMCOSA-N
XLogP3.41
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-propyl-3-(2,2,2-trifluoroethyl)butanediamide?
The IUPAC name of (2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-propyl-3-(2,2,2-trifluoroethyl)butanediamide (CID 118732179) is (2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-propyl-3-(2,2,2-trifluoroethyl)butanediamide.
What is the SMILES notation for (2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-propyl-3-(2,2,2-trifluoroethyl)butanediamide?
The canonical SMILES for (2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-propyl-3-(2,2,2-trifluoroethyl)butanediamide is CCCC(C(N)=O)[C@@H](CC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-propyl-3-(2,2,2-trifluoroethyl)butanediamide?
The InChIKey is OTUPLGMOMNWEEM-AGVRXMCOSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-3-9-16(21(29)33)18(14-25(26,27)28)23(34)31-22-24(35)32(2)19-13-8-7-12-17(19)20(30-22)15-10-5-4-6-11-15/h4-8,10-13,16,18,22H,3,9,14H2,1-2H3,(H2,29,33)(H,31,34)/t16?,18-,22-/m1/s1.
What are the key properties of (2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-propyl-3-(2,2,2-trifluoroethyl)butanediamide?
(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-propyl-3-(2,2,2-trifluoroethyl)butanediamide has a molecular weight of 488.51 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-propyl-3-(2,2,2-trifluoroethyl)butanediamide is sourced from PubChem (CID 118732179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).