(2S)-1-(3,5-difluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C39H31F4N5O5 — CID 70941152

IUPAC(2S)-1-(3,5-difluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cc(F)cc(F)c4)cc3)o2)cc1)[C@@H]1CCCN1C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C39H31F4N5O5/c40-26-15-24(16-27(41)19-26)38(51)47-13-1-3-32(47)35(49)45-30-9-5-22(6-10-30)34-21-44-37(53-34)23-7-11-31(12-8-23)46-36(50)33-4-2-14-48(33)39(52)25-17-28(42)20-29(43)18-25/h5-12,15-21,32-33H,1-4,13-14H2,(H,45,49)(H,46,50)/t32-,33-/m0/s1
InChIKeyOUNVYUWRJSICSB-LQJZCPKCSA-N
MW725.70 g/mol
LogP7.05
Rot. Bonds8

About (2S)-1-(3,5-difluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(3,5-difluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 70941152) has the molecular formula C39H31F4N5O5 and a molecular weight of 725.70 g/mol. Its IUPAC name is (2S)-1-(3,5-difluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,5-difluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID70941152
Molecular FormulaC39H31F4N5O5
Molecular Weight725.70 g/mol
Exact Mass725.23
IUPAC Name(2S)-1-(3,5-difluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cc(F)cc(F)c4)cc3)o2)cc1)[C@@H]1CCCN1C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C39H31F4N5O5/c40-26-15-24(16-27(41)19-26)38(51)47-13-1-3-32(47)35(49)45-30-9-5-22(6-10-30)34-21-44-37(53-34)23-7-11-31(12-8-23)46-36(50)33-4-2-14-48(33)39(52)25-17-28(42)20-29(43)18-25/h5-12,15-21,32-33H,1-4,13-14H2,(H,45,49)(H,46,50)/t32-,33-/m0/s1
InChIKeyOUNVYUWRJSICSB-LQJZCPKCSA-N
XLogP7.05
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.70
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(3,5-difluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide 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)-1-(3,5-difluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,5-difluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 70941152) is (2S)-1-(3,5-difluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,5-difluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,5-difluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cc(F)cc(F)c4)cc3)o2)cc1)[C@@H]1CCCN1C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of (2S)-1-(3,5-difluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is OUNVYUWRJSICSB-LQJZCPKCSA-N. The full InChI is InChI=1S/C39H31F4N5O5/c40-26-15-24(16-27(41)19-26)38(51)47-13-1-3-32(47)35(49)45-30-9-5-22(6-10-30)34-21-44-37(53-34)23-7-11-31(12-8-23)46-36(50)33-4-2-14-48(33)39(52)25-17-28(42)20-29(43)18-25/h5-12,15-21,32-33H,1-4,13-14H2,(H,45,49)(H,46,50)/t32-,33-/m0/s1.
What are the key properties of (2S)-1-(3,5-difluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(3,5-difluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 725.70 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-difluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70941152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).