(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide

C29H39F2N3O4 — CID 57392937

IUPAC(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](CC(C)C)C2=O)c1
InChIInChI=1S/C29H39F2N3O4/c1-18(2)10-22-8-9-34(29(22)37)19(3)28(36)33-26(14-21-11-23(30)15-24(31)12-21)27(35)17-32-16-20-6-5-7-25(13-20)38-4/h5-7,11-13,15,18-19,22,26-27,32,35H,8-10,14,16-17H2,1-4H3,(H,33,36)/t19-,22+,26-,27+/m0/s1
InChIKeyCDPZXZPLCSENLY-OCPVPXFWSA-N
MW531.64 g/mol
LogP3.43
Rot. Bonds13

About (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide

(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide (PubChem CID 57392937) has the molecular formula C29H39F2N3O4 and a molecular weight of 531.64 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide
PubChem CID57392937
Molecular FormulaC29H39F2N3O4
Molecular Weight531.64 g/mol
Exact Mass531.29
IUPAC Name(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](CC(C)C)C2=O)c1
InChIInChI=1S/C29H39F2N3O4/c1-18(2)10-22-8-9-34(29(22)37)19(3)28(36)33-26(14-21-11-23(30)15-24(31)12-21)27(35)17-32-16-20-6-5-7-25(13-20)38-4/h5-7,11-13,15,18-19,22,26-27,32,35H,8-10,14,16-17H2,1-4H3,(H,33,36)/t19-,22+,26-,27+/m0/s1
InChIKeyCDPZXZPLCSENLY-OCPVPXFWSA-N
XLogP3.43
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide?
The IUPAC name of (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide (CID 57392937) is (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide is COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](CC(C)C)C2=O)c1.
What is the InChIKey of (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide?
The InChIKey is CDPZXZPLCSENLY-OCPVPXFWSA-N. The full InChI is InChI=1S/C29H39F2N3O4/c1-18(2)10-22-8-9-34(29(22)37)19(3)28(36)33-26(14-21-11-23(30)15-24(31)12-21)27(35)17-32-16-20-6-5-7-25(13-20)38-4/h5-7,11-13,15,18-19,22,26-27,32,35H,8-10,14,16-17H2,1-4H3,(H,33,36)/t19-,22+,26-,27+/m0/s1.
What are the key properties of (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide?
(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide has a molecular weight of 531.64 g/mol, XLogP of 3.43, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide is sourced from PubChem (CID 57392937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).