(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid

C28H28F4N2O4 — CID 158425472

IUPAC(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid
SMILESCc1ccc(C2=N[C@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC3CC3)C(=O)O)C(=O)Cc3c(F)cccc32)cc1
InChIInChI=1S/C28H28F4N2O4/c1-15-5-9-17(10-6-15)24-18-3-2-4-22(29)20(18)14-23(35)25(33-24)34-26(36)19(11-12-28(30,31)32)21(27(37)38)13-16-7-8-16/h2-6,9-10,16,19,21,25H,7-8,11-14H2,1H3,(H,34,36)(H,37,38)/t19-,21+,25-/m1/s1
InChIKeyKJMWBEYGYPAKCF-FZOAFFARSA-N
MW532.53 g/mol
LogP5.00
Rot. Bonds9

About (2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid

(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid (PubChem CID 158425472) has the molecular formula C28H28F4N2O4 and a molecular weight of 532.53 g/mol. Its IUPAC name is (2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid
PubChem CID158425472
Molecular FormulaC28H28F4N2O4
Molecular Weight532.53 g/mol
Exact Mass532.20
IUPAC Name(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid
SMILESCc1ccc(C2=N[C@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC3CC3)C(=O)O)C(=O)Cc3c(F)cccc32)cc1
InChIInChI=1S/C28H28F4N2O4/c1-15-5-9-17(10-6-15)24-18-3-2-4-22(29)20(18)14-23(35)25(33-24)34-26(36)19(11-12-28(30,31)32)21(27(37)38)13-16-7-8-16/h2-6,9-10,16,19,21,25H,7-8,11-14H2,1H3,(H,34,36)(H,37,38)/t19-,21+,25-/m1/s1
InChIKeyKJMWBEYGYPAKCF-FZOAFFARSA-N
XLogP5.00
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid with MolForge

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Related Compounds

2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid
CID 90083436
(2S,3R)-N'-[(3S)-6-chloro-1-(4-chlorophenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 158771551
(2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-6-methyl-1-(3-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 160687779
3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid
CID 90083204
2-(cyclopropylmethyl)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 90082955
(2R,3S)-3-acetyl-N-[(3S)-6,8-dimethyl-4-oxo-1-phenyl-5,7-dihydro-3H-2-benzazepin-7-id-3-yl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanamide;yttrium
CID 159717770
2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid
CID 118322470
(2S)-2-[[(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methylamino]-3-methylbutanoic acid
CID 122636416
2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate
CID 144592862
(2S,3R)-N'-[(3S)-1-(3-chlorophenyl)-6-ethyl-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 147767024
N'-[5-(3-chlorophenyl)-9-fluoro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 123654329
(2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 159552877

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid?
The IUPAC name of (2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid (CID 158425472) is (2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid.
What is the SMILES notation for (2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid?
The canonical SMILES for (2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid is Cc1ccc(C2=N[C@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC3CC3)C(=O)O)C(=O)Cc3c(F)cccc32)cc1.
What is the InChIKey of (2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid?
The InChIKey is KJMWBEYGYPAKCF-FZOAFFARSA-N. The full InChI is InChI=1S/C28H28F4N2O4/c1-15-5-9-17(10-6-15)24-18-3-2-4-22(29)20(18)14-23(35)25(33-24)34-26(36)19(11-12-28(30,31)32)21(27(37)38)13-16-7-8-16/h2-6,9-10,16,19,21,25H,7-8,11-14H2,1H3,(H,34,36)(H,37,38)/t19-,21+,25-/m1/s1.
What are the key properties of (2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid?
(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid has a molecular weight of 532.53 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid is sourced from PubChem (CID 158425472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).