(2S)-2-[[2,2-difluoro-2-(2-methoxyphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide

C27H30F5N3O6 — CID 137365645

IUPAC(2S)-2-[[2,2-difluoro-2-(2-methoxyphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)c2ccccc2OC)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C27H30F5N3O6/c1-14(2)20(22(36)27(30,31)32)34-24(38)21(16-10-12-17(40-4)13-11-16)35-23(37)15(3)33-25(39)26(28,29)18-8-6-7-9-19(18)41-5/h6-15,20-21H,1-5H3,(H,33,39)(H,34,38)(H,35,37)/t15-,20-,21-/m0/s1
InChIKeyMTTFPKZJWOCLEN-JHVJFLLYSA-N
MW587.54 g/mol
LogP3.43
Rot. Bonds12

About (2S)-2-[[2,2-difluoro-2-(2-methoxyphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide

(2S)-2-[[2,2-difluoro-2-(2-methoxyphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide (PubChem CID 137365645) has the molecular formula C27H30F5N3O6 and a molecular weight of 587.54 g/mol. Its IUPAC name is (2S)-2-[[2,2-difluoro-2-(2-methoxyphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2,2-difluoro-2-(2-methoxyphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
PubChem CID137365645
Molecular FormulaC27H30F5N3O6
Molecular Weight587.54 g/mol
Exact Mass587.21
IUPAC Name(2S)-2-[[2,2-difluoro-2-(2-methoxyphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)c2ccccc2OC)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C27H30F5N3O6/c1-14(2)20(22(36)27(30,31)32)34-24(38)21(16-10-12-17(40-4)13-11-16)35-23(37)15(3)33-25(39)26(28,29)18-8-6-7-9-19(18)41-5/h6-15,20-21H,1-5H3,(H,33,39)(H,34,38)(H,35,37)/t15-,20-,21-/m0/s1
InChIKeyMTTFPKZJWOCLEN-JHVJFLLYSA-N
XLogP3.43
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.54
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2,2-difluoro-2-(2-methoxyphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,2-difluoro-2-(2-methoxyphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
The IUPAC name of (2S)-2-[[2,2-difluoro-2-(2-methoxyphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide (CID 137365645) is (2S)-2-[[2,2-difluoro-2-(2-methoxyphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide.
What is the SMILES notation for (2S)-2-[[2,2-difluoro-2-(2-methoxyphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
The canonical SMILES for (2S)-2-[[2,2-difluoro-2-(2-methoxyphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide is COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)c2ccccc2OC)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of (2S)-2-[[2,2-difluoro-2-(2-methoxyphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
The InChIKey is MTTFPKZJWOCLEN-JHVJFLLYSA-N. The full InChI is InChI=1S/C27H30F5N3O6/c1-14(2)20(22(36)27(30,31)32)34-24(38)21(16-10-12-17(40-4)13-11-16)35-23(37)15(3)33-25(39)26(28,29)18-8-6-7-9-19(18)41-5/h6-15,20-21H,1-5H3,(H,33,39)(H,34,38)(H,35,37)/t15-,20-,21-/m0/s1.
What are the key properties of (2S)-2-[[2,2-difluoro-2-(2-methoxyphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
(2S)-2-[[2,2-difluoro-2-(2-methoxyphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide has a molecular weight of 587.54 g/mol, XLogP of 3.43, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,2-difluoro-2-(2-methoxyphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide is sourced from PubChem (CID 137365645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).