(4S)-4-[[(2S)-2-[[(2R)-2-(3-chlorophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

C33H32ClF6N3O6 — CID 134200011

IUPAC(4S)-4-[[(2S)-2-[[(2R)-2-(3-chlorophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCOc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(F)c2)Oc2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C33H32ClF6N3O6/c1-18(2)26(28(44)33(39,40)31(47)41-17-32(36,37)38)42-30(46)27(20-10-12-23(48-3)13-11-20)43-29(45)25(15-19-6-4-8-22(35)14-19)49-24-9-5-7-21(34)16-24/h4-14,16,18,25-27H,15,17H2,1-3H3,(H,41,47)(H,42,46)(H,43,45)/t25-,26+,27+/m1/s1
InChIKeyZGLCEUAXGAQKCJ-PVHODMMVSA-N
MW716.08 g/mol
LogP5.36
Rot. Bonds15

About (4S)-4-[[(2S)-2-[[(2R)-2-(3-chlorophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

(4S)-4-[[(2S)-2-[[(2R)-2-(3-chlorophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 134200011) has the molecular formula C33H32ClF6N3O6 and a molecular weight of 716.08 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2R)-2-(3-chlorophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2R)-2-(3-chlorophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
PubChem CID134200011
Molecular FormulaC33H32ClF6N3O6
Molecular Weight716.08 g/mol
Exact Mass715.19
IUPAC Name(4S)-4-[[(2S)-2-[[(2R)-2-(3-chlorophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCOc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(F)c2)Oc2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C33H32ClF6N3O6/c1-18(2)26(28(44)33(39,40)31(47)41-17-32(36,37)38)42-30(46)27(20-10-12-23(48-3)13-11-20)43-29(45)25(15-19-6-4-8-22(35)14-19)49-24-9-5-7-21(34)16-24/h4-14,16,18,25-27H,15,17H2,1-3H3,(H,41,47)(H,42,46)(H,43,45)/t25-,26+,27+/m1/s1
InChIKeyZGLCEUAXGAQKCJ-PVHODMMVSA-N
XLogP5.36
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.08
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-2-[[(2R)-2-(3-chlorophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2R)-2-(3-chlorophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2R)-2-(3-chlorophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 134200011) is (4S)-4-[[(2S)-2-[[(2R)-2-(3-chlorophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2R)-2-(3-chlorophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2R)-2-(3-chlorophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is COc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(F)c2)Oc2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2R)-2-(3-chlorophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The InChIKey is ZGLCEUAXGAQKCJ-PVHODMMVSA-N. The full InChI is InChI=1S/C33H32ClF6N3O6/c1-18(2)26(28(44)33(39,40)31(47)41-17-32(36,37)38)42-30(46)27(20-10-12-23(48-3)13-11-20)43-29(45)25(15-19-6-4-8-22(35)14-19)49-24-9-5-7-21(34)16-24/h4-14,16,18,25-27H,15,17H2,1-3H3,(H,41,47)(H,42,46)(H,43,45)/t25-,26+,27+/m1/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2R)-2-(3-chlorophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
(4S)-4-[[(2S)-2-[[(2R)-2-(3-chlorophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide has a molecular weight of 716.08 g/mol, XLogP of 5.36, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2R)-2-(3-chlorophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is sourced from PubChem (CID 134200011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).