(2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide

C34H43F2NO5 — CID 161111289

IUPAC(2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide
SMILESCC(C)C(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)CCc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C34H43F2NO5/c1-21(2)26(31(41)28(38)18-15-23-13-16-25(17-14-23)34(7,35)36)19-29(39)22(3)37-32(42)27(33(4,5)6)20-30(40)24-11-9-8-10-12-24/h8-14,16-17,21-22,26-27H,15,18-20H2,1-7H3,(H,37,42)/t22-,26?,27+/m0/s1
InChIKeyGNWJVCXAERCDHE-GSFSFIAGSA-N
MW583.72 g/mol
LogP6.54
Rot. Bonds15

About (2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide

(2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide (PubChem CID 161111289) has the molecular formula C34H43F2NO5 and a molecular weight of 583.72 g/mol. Its IUPAC name is (2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide
PubChem CID161111289
Molecular FormulaC34H43F2NO5
Molecular Weight583.72 g/mol
Exact Mass583.31
IUPAC Name(2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide
SMILESCC(C)C(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)CCc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C34H43F2NO5/c1-21(2)26(31(41)28(38)18-15-23-13-16-25(17-14-23)34(7,35)36)19-29(39)22(3)37-32(42)27(33(4,5)6)20-30(40)24-11-9-8-10-12-24/h8-14,16-17,21-22,26-27H,15,18-20H2,1-7H3,(H,37,42)/t22-,26?,27+/m0/s1
InChIKeyGNWJVCXAERCDHE-GSFSFIAGSA-N
XLogP6.54
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.72
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide
CID 148574220
(2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide
CID 147001363
(2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide
CID 158837427
(2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide
CID 147815570
(2R)-2-benzyl-N-[(2S,5S)-10-morpholin-4-yl-3,6,7,10-tetraoxo-5-propan-2-yldecan-2-yl]-4-oxo-4-phenylbutanamide
CID 149030050
N-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide
CID 149495677
(2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide
CID 161251890
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
(2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide
CID 158583879
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
(3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one
CID 101258013
(4R)-5,5-dimethyl-4-(2-phenylethyl)hexan-3-one
CID 67129592

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide?
The IUPAC name of (2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide (CID 161111289) is (2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide.
What is the SMILES notation for (2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide?
The canonical SMILES for (2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide is CC(C)C(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)CCc1ccc(C(C)(F)F)cc1.
What is the InChIKey of (2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide?
The InChIKey is GNWJVCXAERCDHE-GSFSFIAGSA-N. The full InChI is InChI=1S/C34H43F2NO5/c1-21(2)26(31(41)28(38)18-15-23-13-16-25(17-14-23)34(7,35)36)19-29(39)22(3)37-32(42)27(33(4,5)6)20-30(40)24-11-9-8-10-12-24/h8-14,16-17,21-22,26-27H,15,18-20H2,1-7H3,(H,37,42)/t22-,26?,27+/m0/s1.
What are the key properties of (2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide?
(2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide has a molecular weight of 583.72 g/mol, XLogP of 6.54, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide is sourced from PubChem (CID 161111289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).