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

C35H35Cl2F5N4O6 — CID 137364899

IUPAC(4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)acetyl]amino]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(Cl)c2)NC(=O)Cc2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C35H35Cl2F5N4O6/c1-19(2)28(30(48)35(41,42)33(51)43-18-34(38,39)40)45-32(50)29(22-10-12-25(52-3)13-11-22)46-31(49)26(16-20-6-4-8-23(36)14-20)44-27(47)17-21-7-5-9-24(37)15-21/h4-15,19,26,28-29H,16-18H2,1-3H3,(H,43,51)(H,44,47)(H,45,50)(H,46,49)/t26-,28-,29-/m0/s1
InChIKeyWFRNQINPHCUXQZ-ZXRKZBAXSA-N
MW773.58 g/mol
LogP5.15
Rot. Bonds16

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

(4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 137364899) has the molecular formula C35H35Cl2F5N4O6 and a molecular weight of 773.58 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)acetyl]amino]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-[[(2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
PubChem CID137364899
Molecular FormulaC35H35Cl2F5N4O6
Molecular Weight773.58 g/mol
Exact Mass772.19
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)acetyl]amino]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(Cl)c2)NC(=O)Cc2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C35H35Cl2F5N4O6/c1-19(2)28(30(48)35(41,42)33(51)43-18-34(38,39)40)45-32(50)29(22-10-12-25(52-3)13-11-22)46-31(49)26(16-20-6-4-8-23(36)14-20)44-27(47)17-21-7-5-9-24(37)15-21/h4-15,19,26,28-29H,16-18H2,1-3H3,(H,43,51)(H,44,47)(H,45,50)(H,46,49)/t26-,28-,29-/m0/s1
InChIKeyWFRNQINPHCUXQZ-ZXRKZBAXSA-N
XLogP5.15
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.58
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)acetyl]amino]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-[[(2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)acetyl]amino]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-[[(2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 137364899) is (4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)acetyl]amino]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-[[(2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)acetyl]amino]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-[[(2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)acetyl]amino]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(Cl)c2)NC(=O)Cc2cccc(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-[[(2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The InChIKey is WFRNQINPHCUXQZ-ZXRKZBAXSA-N. The full InChI is InChI=1S/C35H35Cl2F5N4O6/c1-19(2)28(30(48)35(41,42)33(51)43-18-34(38,39)40)45-32(50)29(22-10-12-25(52-3)13-11-22)46-31(49)26(16-20-6-4-8-23(36)14-20)44-27(47)17-21-7-5-9-24(37)15-21/h4-15,19,26,28-29H,16-18H2,1-3H3,(H,43,51)(H,44,47)(H,45,50)(H,46,49)/t26-,28-,29-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
(4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)acetyl]amino]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 773.58 g/mol, XLogP of 5.15, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)acetyl]amino]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 137364899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).