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

C32H32Cl2F3N3O5 — CID 137365874

IUPAC(2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)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](Cc2cccc(Cl)c2)NC(=O)Cc2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H32Cl2F3N3O5/c1-18(2)27(29(42)32(35,36)37)39-31(44)28(21-10-12-24(45-3)13-11-21)40-30(43)25(16-19-6-4-8-22(33)14-19)38-26(41)17-20-7-5-9-23(34)15-20/h4-15,18,25,27-28H,16-17H2,1-3H3,(H,38,41)(H,39,44)(H,40,43)/t25-,27-,28-/m0/s1
InChIKeyYVWPQHNYVPSBTG-MYKRZTLLSA-N
MW666.52 g/mol
LogP5.40
Rot. Bonds13

About (2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)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)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)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 137365874) has the molecular formula C32H32Cl2F3N3O5 and a molecular weight of 666.52 g/mol. Its IUPAC name is (2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)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)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)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 CID137365874
Molecular FormulaC32H32Cl2F3N3O5
Molecular Weight666.52 g/mol
Exact Mass665.17
IUPAC Name(2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)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](Cc2cccc(Cl)c2)NC(=O)Cc2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H32Cl2F3N3O5/c1-18(2)27(29(42)32(35,36)37)39-31(44)28(21-10-12-24(45-3)13-11-21)40-30(43)25(16-19-6-4-8-22(33)14-19)38-26(41)17-20-7-5-9-23(34)15-20/h4-15,18,25,27-28H,16-17H2,1-3H3,(H,38,41)(H,39,44)(H,40,43)/t25-,27-,28-/m0/s1
InChIKeyYVWPQHNYVPSBTG-MYKRZTLLSA-N
XLogP5.40
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.52
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)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)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)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)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)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 137365874) is (2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)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)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)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)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)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](Cc2cccc(Cl)c2)NC(=O)Cc2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of (2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)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 YVWPQHNYVPSBTG-MYKRZTLLSA-N. The full InChI is InChI=1S/C32H32Cl2F3N3O5/c1-18(2)27(29(42)32(35,36)37)39-31(44)28(21-10-12-24(45-3)13-11-21)40-30(43)25(16-19-6-4-8-22(33)14-19)38-26(41)17-20-7-5-9-23(34)15-20/h4-15,18,25,27-28H,16-17H2,1-3H3,(H,38,41)(H,39,44)(H,40,43)/t25-,27-,28-/m0/s1.
What are the key properties of (2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)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)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)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 666.52 g/mol, XLogP of 5.40, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chlorophenyl)-2-[[2-(3-chlorophenyl)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 137365874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).