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

C28H33F3N4O3 — CID 118732178

IUPAC(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-pentan-3-yl-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCCC(CC)[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C28H33F3N4O3/c1-4-17(5-2)22(24(32)36)20(15-16-28(29,30)31)26(37)34-25-27(38)35(3)21-14-10-9-13-19(21)23(33-25)18-11-7-6-8-12-18/h6-14,17,20,22,25H,4-5,15-16H2,1-3H3,(H2,32,36)(H,34,37)/t20-,22+,25-/m1/s1
InChIKeyBJFMDMZPJSKEEF-JLRUASKGSA-N
MW530.59 g/mol
LogP4.44
Rot. Bonds10

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

(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-pentan-3-yl-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 118732178) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is (2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-pentan-3-yl-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-pentan-3-yl-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID118732178
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC Name(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-pentan-3-yl-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCCC(CC)[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C28H33F3N4O3/c1-4-17(5-2)22(24(32)36)20(15-16-28(29,30)31)26(37)34-25-27(38)35(3)21-14-10-9-13-19(21)23(33-25)18-11-7-6-8-12-18/h6-14,17,20,22,25H,4-5,15-16H2,1-3H3,(H2,32,36)(H,34,37)/t20-,22+,25-/m1/s1
InChIKeyBJFMDMZPJSKEEF-JLRUASKGSA-N
XLogP4.44
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-pentan-3-yl-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-pentan-3-yl-3-(3,3,3-trifluoropropyl)butanediamide (CID 118732178) is (2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-pentan-3-yl-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-pentan-3-yl-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-pentan-3-yl-3-(3,3,3-trifluoropropyl)butanediamide is CCC(CC)[C@H](C(N)=O)[C@@H](CCC(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-pentan-3-yl-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is BJFMDMZPJSKEEF-JLRUASKGSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-4-17(5-2)22(24(32)36)20(15-16-28(29,30)31)26(37)34-25-27(38)35(3)21-14-10-9-13-19(21)23(33-25)18-11-7-6-8-12-18/h6-14,17,20,22,25H,4-5,15-16H2,1-3H3,(H2,32,36)(H,34,37)/t20-,22+,25-/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-pentan-3-yl-3-(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-pentan-3-yl-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 530.59 g/mol, XLogP of 4.44, 10 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-pentan-3-yl-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 118732178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).