(4S)-4-[[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide

C28H31ClF5N3O4 — CID 122695657

IUPAC(4S)-4-[[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cccc(Cl)c1)C(=O)C(F)(F)C(=O)NCCC(F)(F)F
InChIInChI=1S/C28H31ClF5N3O4/c1-17(2)23(24(39)28(33,34)26(41)35-14-13-27(30,31)32)37-25(40)21(16-18-7-4-3-5-8-18)36-22(38)12-11-19-9-6-10-20(29)15-19/h3-10,15,17,21,23H,11-14,16H2,1-2H3,(H,35,41)(H,36,38)(H,37,40)/t21-,23-/m0/s1
InChIKeyLWDNDBXNMKHZGD-GMAHTHKFSA-N
MW604.02 g/mol
LogP4.41
Rot. Bonds14

About (4S)-4-[[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide

(4S)-4-[[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide (PubChem CID 122695657) has the molecular formula C28H31ClF5N3O4 and a molecular weight of 604.02 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide
PubChem CID122695657
Molecular FormulaC28H31ClF5N3O4
Molecular Weight604.02 g/mol
Exact Mass603.19
IUPAC Name(4S)-4-[[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cccc(Cl)c1)C(=O)C(F)(F)C(=O)NCCC(F)(F)F
InChIInChI=1S/C28H31ClF5N3O4/c1-17(2)23(24(39)28(33,34)26(41)35-14-13-27(30,31)32)37-25(40)21(16-18-7-4-3-5-8-18)36-22(38)12-11-19-9-6-10-20(29)15-19/h3-10,15,17,21,23H,11-14,16H2,1-2H3,(H,35,41)(H,36,38)(H,37,40)/t21-,23-/m0/s1
InChIKeyLWDNDBXNMKHZGD-GMAHTHKFSA-N
XLogP4.41
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.02
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide?
The IUPAC name of (4S)-4-[[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide (CID 122695657) is (4S)-4-[[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide.
What is the SMILES notation for (4S)-4-[[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide?
The canonical SMILES for (4S)-4-[[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cccc(Cl)c1)C(=O)C(F)(F)C(=O)NCCC(F)(F)F.
What is the InChIKey of (4S)-4-[[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide?
The InChIKey is LWDNDBXNMKHZGD-GMAHTHKFSA-N. The full InChI is InChI=1S/C28H31ClF5N3O4/c1-17(2)23(24(39)28(33,34)26(41)35-14-13-27(30,31)32)37-25(40)21(16-18-7-4-3-5-8-18)36-22(38)12-11-19-9-6-10-20(29)15-19/h3-10,15,17,21,23H,11-14,16H2,1-2H3,(H,35,41)(H,36,38)(H,37,40)/t21-,23-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide?
(4S)-4-[[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide has a molecular weight of 604.02 g/mol, XLogP of 4.41, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide is sourced from PubChem (CID 122695657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).