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

C30H29F3N4O4 — CID 118732189

IUPAC(2R,3R)-2-(4-methoxyphenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCOc1ccc([C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C30H29F3N4O4/c1-37-23-11-7-6-10-21(23)25(19-8-4-3-5-9-19)35-27(29(37)40)36-28(39)22(16-17-30(31,32)33)24(26(34)38)18-12-14-20(41-2)15-13-18/h3-15,22,24,27H,16-17H2,1-2H3,(H2,34,38)(H,36,39)/t22-,24+,27-/m1/s1
InChIKeyMCIWNCZITHCVOD-RWCIVJTCSA-N
MW566.58 g/mol
LogP4.18
Rot. Bonds9

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

(2R,3R)-2-(4-methoxyphenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 118732189) has the molecular formula C30H29F3N4O4 and a molecular weight of 566.58 g/mol. Its IUPAC name is (2R,3R)-2-(4-methoxyphenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2R,3R)-2-(4-methoxyphenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID118732189
Molecular FormulaC30H29F3N4O4
Molecular Weight566.58 g/mol
Exact Mass566.21
IUPAC Name(2R,3R)-2-(4-methoxyphenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCOc1ccc([C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C30H29F3N4O4/c1-37-23-11-7-6-10-21(23)25(19-8-4-3-5-9-19)35-27(29(37)40)36-28(39)22(16-17-30(31,32)33)24(26(34)38)18-12-14-20(41-2)15-13-18/h3-15,22,24,27H,16-17H2,1-2H3,(H2,34,38)(H,36,39)/t22-,24+,27-/m1/s1
InChIKeyMCIWNCZITHCVOD-RWCIVJTCSA-N
XLogP4.18
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(4-methoxyphenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2R,3R)-2-(4-methoxyphenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (CID 118732189) is (2R,3R)-2-(4-methoxyphenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2R,3R)-2-(4-methoxyphenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2R,3R)-2-(4-methoxyphenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is COc1ccc([C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1.
What is the InChIKey of (2R,3R)-2-(4-methoxyphenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is MCIWNCZITHCVOD-RWCIVJTCSA-N. The full InChI is InChI=1S/C30H29F3N4O4/c1-37-23-11-7-6-10-21(23)25(19-8-4-3-5-9-19)35-27(29(37)40)36-28(39)22(16-17-30(31,32)33)24(26(34)38)18-12-14-20(41-2)15-13-18/h3-15,22,24,27H,16-17H2,1-2H3,(H2,34,38)(H,36,39)/t22-,24+,27-/m1/s1.
What are the key properties of (2R,3R)-2-(4-methoxyphenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
(2R,3R)-2-(4-methoxyphenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 566.58 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(4-methoxyphenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 118732189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).