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

C34H32F6N4O6 — CID 134200016

IUPAC(4S)-4-[[(2S)-2-[[(2R)-2-(3-cyanophenoxy)-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(C#N)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C34H32F6N4O6/c1-19(2)27(29(45)34(39,40)32(48)42-18-33(36,37)38)43-31(47)28(22-10-12-24(49-3)13-11-22)44-30(46)26(16-20-6-4-8-23(35)14-20)50-25-9-5-7-21(15-25)17-41/h4-15,19,26-28H,16,18H2,1-3H3,(H,42,48)(H,43,47)(H,44,46)/t26-,27+,28+/m1/s1
InChIKeyDVHNNTXCWWOHEV-PKTNWEFCSA-N
MW706.64 g/mol
LogP4.58
Rot. Bonds15

About (4S)-4-[[(2S)-2-[[(2R)-2-(3-cyanophenoxy)-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-cyanophenoxy)-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 134200016) has the molecular formula C34H32F6N4O6 and a molecular weight of 706.64 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2R)-2-(3-cyanophenoxy)-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-cyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
PubChem CID134200016
Molecular FormulaC34H32F6N4O6
Molecular Weight706.64 g/mol
Exact Mass706.22
IUPAC Name(4S)-4-[[(2S)-2-[[(2R)-2-(3-cyanophenoxy)-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(C#N)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C34H32F6N4O6/c1-19(2)27(29(45)34(39,40)32(48)42-18-33(36,37)38)43-31(47)28(22-10-12-24(49-3)13-11-22)44-30(46)26(16-20-6-4-8-23(35)14-20)50-25-9-5-7-21(15-25)17-41/h4-15,19,26-28H,16,18H2,1-3H3,(H,42,48)(H,43,47)(H,44,46)/t26-,27+,28+/m1/s1
InChIKeyDVHNNTXCWWOHEV-PKTNWEFCSA-N
XLogP4.58
TPSA146.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.64
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-2-[[(2R)-2-(3-cyanophenoxy)-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-cyanophenoxy)-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-cyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 134200016) is (4S)-4-[[(2S)-2-[[(2R)-2-(3-cyanophenoxy)-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-cyanophenoxy)-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-cyanophenoxy)-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(C#N)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-cyanophenoxy)-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 DVHNNTXCWWOHEV-PKTNWEFCSA-N. The full InChI is InChI=1S/C34H32F6N4O6/c1-19(2)27(29(45)34(39,40)32(48)42-18-33(36,37)38)43-31(47)28(22-10-12-24(49-3)13-11-22)44-30(46)26(16-20-6-4-8-23(35)14-20)50-25-9-5-7-21(15-25)17-41/h4-15,19,26-28H,16,18H2,1-3H3,(H,42,48)(H,43,47)(H,44,46)/t26-,27+,28+/m1/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2R)-2-(3-cyanophenoxy)-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-cyanophenoxy)-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 706.64 g/mol, XLogP of 4.58, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2R)-2-(3-cyanophenoxy)-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 134200016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).