(2S,3R)-3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid

C27H26ClF6N3O4 — CID 90072104

IUPAC(2S,3R)-3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid
SMILESCCc1cccc2c1NC(=O)C(NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)O)N=C2c1cccc(Cl)c1
InChIInChI=1S/C27H26ClF6N3O4/c1-2-14-5-4-8-19-20(14)36-24(39)22(35-21(19)15-6-3-7-16(28)13-15)37-23(38)17(9-11-26(29,30)31)18(25(40)41)10-12-27(32,33)34/h3-8,13,17-18,22H,2,9-12H2,1H3,(H,36,39)(H,37,38)(H,40,41)/t17-,18+,22?/m1/s1
InChIKeyPIVDZXYUZGUJSQ-HVHHGIHYSA-N
MW605.96 g/mol
LogP6.14
Rot. Bonds10

About (2S,3R)-3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid

(2S,3R)-3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid (PubChem CID 90072104) has the molecular formula C27H26ClF6N3O4 and a molecular weight of 605.96 g/mol. Its IUPAC name is (2S,3R)-3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid
PubChem CID90072104
Molecular FormulaC27H26ClF6N3O4
Molecular Weight605.96 g/mol
Exact Mass605.15
IUPAC Name(2S,3R)-3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid
SMILESCCc1cccc2c1NC(=O)C(NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)O)N=C2c1cccc(Cl)c1
InChIInChI=1S/C27H26ClF6N3O4/c1-2-14-5-4-8-19-20(14)36-24(39)22(35-21(19)15-6-3-7-16(28)13-15)37-23(38)17(9-11-26(29,30)31)18(25(40)41)10-12-27(32,33)34/h3-8,13,17-18,22H,2,9-12H2,1H3,(H,36,39)(H,37,38)(H,40,41)/t17-,18+,22?/m1/s1
InChIKeyPIVDZXYUZGUJSQ-HVHHGIHYSA-N
XLogP6.14
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.96
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid?
The IUPAC name of (2S,3R)-3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid (CID 90072104) is (2S,3R)-3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid.
What is the SMILES notation for (2S,3R)-3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid?
The canonical SMILES for (2S,3R)-3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid is CCc1cccc2c1NC(=O)C(NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)O)N=C2c1cccc(Cl)c1.
What is the InChIKey of (2S,3R)-3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid?
The InChIKey is PIVDZXYUZGUJSQ-HVHHGIHYSA-N. The full InChI is InChI=1S/C27H26ClF6N3O4/c1-2-14-5-4-8-19-20(14)36-24(39)22(35-21(19)15-6-3-7-16(28)13-15)37-23(38)17(9-11-26(29,30)31)18(25(40)41)10-12-27(32,33)34/h3-8,13,17-18,22H,2,9-12H2,1H3,(H,36,39)(H,37,38)(H,40,41)/t17-,18+,22?/m1/s1.
What are the key properties of (2S,3R)-3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid?
(2S,3R)-3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid has a molecular weight of 605.96 g/mol, XLogP of 6.14, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid is sourced from PubChem (CID 90072104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).