(4S)-4-[[(2S)-2-[[3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

C33H32F7N3O5 — CID 122689672

IUPAC(4S)-4-[[(2S)-2-[[3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCOc1ccc(C(CC(=O)N[C@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)c2ccccc2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C33H32F7N3O5/c1-18(2)27(29(45)33(39,40)31(47)41-17-32(36,37)38)43-30(46)28(20-7-5-4-6-8-20)42-26(44)16-25(19-9-11-24(48-3)12-10-19)21-13-22(34)15-23(35)14-21/h4-15,18,25,27-28H,16-17H2,1-3H3,(H,41,47)(H,42,44)(H,43,46)/t25?,27-,28-/m0/s1
InChIKeyAHDQFFHTIZNTLN-UXXOXOCRSA-N
MW683.62 g/mol
LogP5.38
Rot. Bonds14

About (4S)-4-[[(2S)-2-[[3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

(4S)-4-[[(2S)-2-[[3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 122689672) has the molecular formula C33H32F7N3O5 and a molecular weight of 683.62 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
PubChem CID122689672
Molecular FormulaC33H32F7N3O5
Molecular Weight683.62 g/mol
Exact Mass683.22
IUPAC Name(4S)-4-[[(2S)-2-[[3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCOc1ccc(C(CC(=O)N[C@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)c2ccccc2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C33H32F7N3O5/c1-18(2)27(29(45)33(39,40)31(47)41-17-32(36,37)38)43-30(46)28(20-7-5-4-6-8-20)42-26(44)16-25(19-9-11-24(48-3)12-10-19)21-13-22(34)15-23(35)14-21/h4-15,18,25,27-28H,16-17H2,1-3H3,(H,41,47)(H,42,44)(H,43,46)/t25?,27-,28-/m0/s1
InChIKeyAHDQFFHTIZNTLN-UXXOXOCRSA-N
XLogP5.38
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.62
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The IUPAC name of (4S)-4-[[(2S)-2-[[3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 122689672) is (4S)-4-[[(2S)-2-[[3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The canonical SMILES for (4S)-4-[[(2S)-2-[[3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is COc1ccc(C(CC(=O)N[C@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)c2ccccc2)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of (4S)-4-[[(2S)-2-[[3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The InChIKey is AHDQFFHTIZNTLN-UXXOXOCRSA-N. The full InChI is InChI=1S/C33H32F7N3O5/c1-18(2)27(29(45)33(39,40)31(47)41-17-32(36,37)38)43-30(46)28(20-7-5-4-6-8-20)42-26(44)16-25(19-9-11-24(48-3)12-10-19)21-13-22(34)15-23(35)14-21/h4-15,18,25,27-28H,16-17H2,1-3H3,(H,41,47)(H,42,44)(H,43,46)/t25?,27-,28-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
(4S)-4-[[(2S)-2-[[3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide has a molecular weight of 683.62 g/mol, XLogP of 5.38, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is sourced from PubChem (CID 122689672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).