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

C32H34ClF3N4O5 — CID 137365835

IUPAC(2S)-3-(3-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-2-(3-pyridin-3-ylpropanoylamino)propanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CCc2cccnc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H34ClF3N4O5/c1-19(2)27(29(42)32(34,35)36)39-31(44)28(22-10-12-24(45-3)13-11-22)40-30(43)25(17-21-6-4-8-23(33)16-21)38-26(41)14-9-20-7-5-15-37-18-20/h4-8,10-13,15-16,18-19,25,27-28H,9,14,17H2,1-3H3,(H,38,41)(H,39,44)(H,40,43)/t25-,27-,28-/m0/s1
InChIKeyAISYRKVYPXBLHL-MYKRZTLLSA-N
MW647.09 g/mol
LogP4.53
Rot. Bonds14

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

(2S)-3-(3-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-2-(3-pyridin-3-ylpropanoylamino)propanamide (PubChem CID 137365835) has the molecular formula C32H34ClF3N4O5 and a molecular weight of 647.09 g/mol. Its IUPAC name is (2S)-3-(3-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-2-(3-pyridin-3-ylpropanoylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-(3-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-2-(3-pyridin-3-ylpropanoylamino)propanamide
PubChem CID137365835
Molecular FormulaC32H34ClF3N4O5
Molecular Weight647.09 g/mol
Exact Mass646.22
IUPAC Name(2S)-3-(3-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-2-(3-pyridin-3-ylpropanoylamino)propanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CCc2cccnc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H34ClF3N4O5/c1-19(2)27(29(42)32(34,35)36)39-31(44)28(22-10-12-24(45-3)13-11-22)40-30(43)25(17-21-6-4-8-23(33)16-21)38-26(41)14-9-20-7-5-15-37-18-20/h4-8,10-13,15-16,18-19,25,27-28H,9,14,17H2,1-3H3,(H,38,41)(H,39,44)(H,40,43)/t25-,27-,28-/m0/s1
InChIKeyAISYRKVYPXBLHL-MYKRZTLLSA-N
XLogP4.53
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.09
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-2-(3-pyridin-3-ylpropanoylamino)propanamide?
The IUPAC name of (2S)-3-(3-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-2-(3-pyridin-3-ylpropanoylamino)propanamide (CID 137365835) is (2S)-3-(3-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-2-(3-pyridin-3-ylpropanoylamino)propanamide.
What is the SMILES notation for (2S)-3-(3-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-2-(3-pyridin-3-ylpropanoylamino)propanamide?
The canonical SMILES for (2S)-3-(3-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-2-(3-pyridin-3-ylpropanoylamino)propanamide is COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CCc2cccnc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of (2S)-3-(3-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-2-(3-pyridin-3-ylpropanoylamino)propanamide?
The InChIKey is AISYRKVYPXBLHL-MYKRZTLLSA-N. The full InChI is InChI=1S/C32H34ClF3N4O5/c1-19(2)27(29(42)32(34,35)36)39-31(44)28(22-10-12-24(45-3)13-11-22)40-30(43)25(17-21-6-4-8-23(33)16-21)38-26(41)14-9-20-7-5-15-37-18-20/h4-8,10-13,15-16,18-19,25,27-28H,9,14,17H2,1-3H3,(H,38,41)(H,39,44)(H,40,43)/t25-,27-,28-/m0/s1.
What are the key properties of (2S)-3-(3-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-2-(3-pyridin-3-ylpropanoylamino)propanamide?
(2S)-3-(3-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-2-(3-pyridin-3-ylpropanoylamino)propanamide has a molecular weight of 647.09 g/mol, XLogP of 4.53, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-2-(3-pyridin-3-ylpropanoylamino)propanamide is sourced from PubChem (CID 137365835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).