(2R,3R)-3-[[1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-phenylhexanoic acid

C30H25F5N4O4 — CID 90083193

IUPAC(2R,3R)-3-[[1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-phenylhexanoic acid
SMILESN#Cc1cccc(N2CC(NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(=O)O)c3ccccc3)C(=O)Nc3c(C(F)F)cccc32)c1
InChIInChI=1S/C30H25F5N4O4/c31-26(32)21-10-5-11-23-25(21)38-28(41)22(16-39(23)19-9-4-6-17(14-19)15-36)37-27(40)20(12-13-30(33,34)35)24(29(42)43)18-7-2-1-3-8-18/h1-11,14,20,22,24,26H,12-13,16H2,(H,37,40)(H,38,41)(H,42,43)/t20-,22?,24+/m1/s1
InChIKeyXBDRZTPWIPQFSC-KTAMEUSZSA-N
MW600.54 g/mol
LogP5.90
Rot. Bonds9

About (2R,3R)-3-[[1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-phenylhexanoic acid

(2R,3R)-3-[[1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-phenylhexanoic acid (PubChem CID 90083193) has the molecular formula C30H25F5N4O4 and a molecular weight of 600.54 g/mol. Its IUPAC name is (2R,3R)-3-[[1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-phenylhexanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-phenylhexanoic acid
PubChem CID90083193
Molecular FormulaC30H25F5N4O4
Molecular Weight600.54 g/mol
Exact Mass600.18
IUPAC Name(2R,3R)-3-[[1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-phenylhexanoic acid
SMILESN#Cc1cccc(N2CC(NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(=O)O)c3ccccc3)C(=O)Nc3c(C(F)F)cccc32)c1
InChIInChI=1S/C30H25F5N4O4/c31-26(32)21-10-5-11-23-25(21)38-28(41)22(16-39(23)19-9-4-6-17(14-19)15-36)37-27(40)20(12-13-30(33,34)35)24(29(42)43)18-7-2-1-3-8-18/h1-11,14,20,22,24,26H,12-13,16H2,(H,37,40)(H,38,41)(H,42,43)/t20-,22?,24+/m1/s1
InChIKeyXBDRZTPWIPQFSC-KTAMEUSZSA-N
XLogP5.90
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.54
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-3-[[1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-phenylhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-phenylhexanoic acid?
The IUPAC name of (2R,3R)-3-[[1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-phenylhexanoic acid (CID 90083193) is (2R,3R)-3-[[1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-phenylhexanoic acid.
What is the SMILES notation for (2R,3R)-3-[[1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-phenylhexanoic acid?
The canonical SMILES for (2R,3R)-3-[[1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-phenylhexanoic acid is N#Cc1cccc(N2CC(NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(=O)O)c3ccccc3)C(=O)Nc3c(C(F)F)cccc32)c1.
What is the InChIKey of (2R,3R)-3-[[1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-phenylhexanoic acid?
The InChIKey is XBDRZTPWIPQFSC-KTAMEUSZSA-N. The full InChI is InChI=1S/C30H25F5N4O4/c31-26(32)21-10-5-11-23-25(21)38-28(41)22(16-39(23)19-9-4-6-17(14-19)15-36)37-27(40)20(12-13-30(33,34)35)24(29(42)43)18-7-2-1-3-8-18/h1-11,14,20,22,24,26H,12-13,16H2,(H,37,40)(H,38,41)(H,42,43)/t20-,22?,24+/m1/s1.
What are the key properties of (2R,3R)-3-[[1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-phenylhexanoic acid?
(2R,3R)-3-[[1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-phenylhexanoic acid has a molecular weight of 600.54 g/mol, XLogP of 5.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-phenylhexanoic acid is sourced from PubChem (CID 90083193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).