[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate

C35H34F6N4O5 — CID 118316851

IUPAC[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)OCN2C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C35H34F6N4O5/c1-21-11-13-22(14-12-21)19-28(46)50-20-45-27-10-6-5-9-26(27)29(23-7-3-2-4-8-23)43-31(33(45)49)44-32(48)25(16-18-35(39,40)41)24(30(42)47)15-17-34(36,37)38/h2-14,24-25,31H,15-20H2,1H3,(H2,42,47)(H,44,48)/t24-,25+,31+/m0/s1
InChIKeyNEEJTZMYHKVIFX-NVDQFQLTSA-N
MW704.67 g/mol
LogP5.77
Rot. Bonds13

About [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate

[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate (PubChem CID 118316851) has the molecular formula C35H34F6N4O5 and a molecular weight of 704.67 g/mol. Its IUPAC name is [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate
PubChem CID118316851
Molecular FormulaC35H34F6N4O5
Molecular Weight704.67 g/mol
Exact Mass704.24
IUPAC Name[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)OCN2C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C35H34F6N4O5/c1-21-11-13-22(14-12-21)19-28(46)50-20-45-27-10-6-5-9-26(27)29(23-7-3-2-4-8-23)43-31(33(45)49)44-32(48)25(16-18-35(39,40)41)24(30(42)47)15-17-34(36,37)38/h2-14,24-25,31H,15-20H2,1H3,(H2,42,47)(H,44,48)/t24-,25+,31+/m0/s1
InChIKeyNEEJTZMYHKVIFX-NVDQFQLTSA-N
XLogP5.77
TPSA131.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.67
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate?
The IUPAC name of [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate (CID 118316851) is [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate.
What is the SMILES notation for [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate?
The canonical SMILES for [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate is Cc1ccc(CC(=O)OCN2C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C(c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate?
The InChIKey is NEEJTZMYHKVIFX-NVDQFQLTSA-N. The full InChI is InChI=1S/C35H34F6N4O5/c1-21-11-13-22(14-12-21)19-28(46)50-20-45-27-10-6-5-9-26(27)29(23-7-3-2-4-8-23)43-31(33(45)49)44-32(48)25(16-18-35(39,40)41)24(30(42)47)15-17-34(36,37)38/h2-14,24-25,31H,15-20H2,1H3,(H2,42,47)(H,44,48)/t24-,25+,31+/m0/s1.
What are the key properties of [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate?
[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate has a molecular weight of 704.67 g/mol, XLogP of 5.77, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate is sourced from PubChem (CID 118316851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).