(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide

C28H29F5N4O3 — CID 73388371

IUPAC(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC1CC(F)(F)C1)C(N)=O)N=C2c1ccccc1
InChIInChI=1S/C28H29F5N4O3/c1-15-6-5-9-19-21(15)36-26(40)24(35-22(19)17-7-3-2-4-8-17)37-25(39)18(10-11-28(31,32)33)20(23(34)38)12-16-13-27(29,30)14-16/h2-9,16,18,20,24H,10-14H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t18-,20+,24-/m1/s1
InChIKeyHDJFGDOVVAHZMZ-LJFZDNNRSA-N
MW564.56 g/mol
LogP4.72
Rot. Bonds9

About (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide

(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 73388371) has the molecular formula C28H29F5N4O3 and a molecular weight of 564.56 g/mol. Its IUPAC name is (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID73388371
Molecular FormulaC28H29F5N4O3
Molecular Weight564.56 g/mol
Exact Mass564.22
IUPAC Name(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC1CC(F)(F)C1)C(N)=O)N=C2c1ccccc1
InChIInChI=1S/C28H29F5N4O3/c1-15-6-5-9-19-21(15)36-26(40)24(35-22(19)17-7-3-2-4-8-17)37-25(39)18(10-11-28(31,32)33)20(23(34)38)12-16-13-27(29,30)14-16/h2-9,16,18,20,24H,10-14H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t18-,20+,24-/m1/s1
InChIKeyHDJFGDOVVAHZMZ-LJFZDNNRSA-N
XLogP4.72
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.56
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (CID 73388371) is (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is Cc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC1CC(F)(F)C1)C(N)=O)N=C2c1ccccc1.
What is the InChIKey of (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is HDJFGDOVVAHZMZ-LJFZDNNRSA-N. The full InChI is InChI=1S/C28H29F5N4O3/c1-15-6-5-9-19-21(15)36-26(40)24(35-22(19)17-7-3-2-4-8-17)37-25(39)18(10-11-28(31,32)33)20(23(34)38)12-16-13-27(29,30)14-16/h2-9,16,18,20,24H,10-14H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t18-,20+,24-/m1/s1.
What are the key properties of (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 564.56 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 73388371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).