(2S)-3-(4-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide

C31H30Cl3F3N2O4 — CID 122508343

IUPAC(2S)-3-(4-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
SMILESCOc1ccc(C(CC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C31H30Cl3F3N2O4/c1-17(2)28(29(41)31(35,36)37)39-30(42)26(14-18-4-9-21(32)10-5-18)38-27(40)16-23(19-6-11-22(43-3)12-7-19)20-8-13-24(33)25(34)15-20/h4-13,15,17,23,26,28H,14,16H2,1-3H3,(H,38,40)(H,39,42)/t23?,26-,28-/m0/s1
InChIKeyJEPXZZDGFAJIJZ-IYNMMGGUSA-N
MW657.94 g/mol
LogP7.18
Rot. Bonds12

About (2S)-3-(4-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide

(2S)-3-(4-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide (PubChem CID 122508343) has the molecular formula C31H30Cl3F3N2O4 and a molecular weight of 657.94 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
PubChem CID122508343
Molecular FormulaC31H30Cl3F3N2O4
Molecular Weight657.94 g/mol
Exact Mass656.12
IUPAC Name(2S)-3-(4-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
SMILESCOc1ccc(C(CC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C31H30Cl3F3N2O4/c1-17(2)28(29(41)31(35,36)37)39-30(42)26(14-18-4-9-21(32)10-5-18)38-27(40)16-23(19-6-11-22(43-3)12-7-19)20-8-13-24(33)25(34)15-20/h4-13,15,17,23,26,28H,14,16H2,1-3H3,(H,38,40)(H,39,42)/t23?,26-,28-/m0/s1
InChIKeyJEPXZZDGFAJIJZ-IYNMMGGUSA-N
XLogP7.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.94
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(4-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide with MolForge

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Related Compounds

1-(4-chlorophenyl)-N-[(2R)-1-[[4-(dimethylamino)cyclohexyl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 56666701
(4S)-4-[[(2S)-2-[[(2S)-3-(3-Chlorophenyl)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 137364784
deamino-Phg(3-Cl)-Phe(3-Cl)-nTyr(Me)-Val-Unk
CID 137364899
US11014963, Example 6
CID 137365529
US11014963, Example 196
CID 137365564
US11014963, Example 129
CID 137365724
US11014963, Example 121
CID 137365874
(2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
CID 137365882
US11014963, Example 35
CID 162369442
2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]acetamide
CID 6363610
(S)-2-{(S)-2-[(S)-2-[(S)-2-((S)-2-Amino-propionylamino)-3-(3,4-dichloro-phenyl)-propionylamino]-3-(3,5-diiodo-4-methoxy-phenyl)-propionylamino]-3-cyclohexyl-propionylamino}-5-guanidino-pentanoic acid amide
CID 44354055
(2S)-6-amino-N-[(2S)-6-amino-1-[[(1S)-2-(benzylamino)-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide
CID 168276639

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
The IUPAC name of (2S)-3-(4-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide (CID 122508343) is (2S)-3-(4-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide.
What is the SMILES notation for (2S)-3-(4-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
The canonical SMILES for (2S)-3-(4-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide is COc1ccc(C(CC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (2S)-3-(4-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
The InChIKey is JEPXZZDGFAJIJZ-IYNMMGGUSA-N. The full InChI is InChI=1S/C31H30Cl3F3N2O4/c1-17(2)28(29(41)31(35,36)37)39-30(42)26(14-18-4-9-21(32)10-5-18)38-27(40)16-23(19-6-11-22(43-3)12-7-19)20-8-13-24(33)25(34)15-20/h4-13,15,17,23,26,28H,14,16H2,1-3H3,(H,38,40)(H,39,42)/t23?,26-,28-/m0/s1.
What are the key properties of (2S)-3-(4-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
(2S)-3-(4-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide has a molecular weight of 657.94 g/mol, XLogP of 7.18, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide is sourced from PubChem (CID 122508343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).