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

C39H33F2N5O5 — CID 71232131

IUPAC(2S)-1-(2-fluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-fluorobenzoyl)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)c4ccccc4F)cc3)o2)cc1)[C@@H]1CCCN1C(=O)c1ccccc1F
InChIInChI=1S/C39H33F2N5O5/c40-30-9-3-1-7-28(30)38(49)45-21-5-11-32(45)35(47)43-26-17-13-24(14-18-26)34-23-42-37(51-34)25-15-19-27(20-16-25)44-36(48)33-12-6-22-46(33)39(50)29-8-2-4-10-31(29)41/h1-4,7-10,13-20,23,32-33H,5-6,11-12,21-22H2,(H,43,47)(H,44,48)/t32-,33-/m0/s1
InChIKeyYYHUIODPJPWRGJ-LQJZCPKCSA-N
MW689.72 g/mol
LogP6.77
Rot. Bonds8

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

(2S)-1-(2-fluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-fluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 71232131) has the molecular formula C39H33F2N5O5 and a molecular weight of 689.72 g/mol. Its IUPAC name is (2S)-1-(2-fluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-fluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-fluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-fluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID71232131
Molecular FormulaC39H33F2N5O5
Molecular Weight689.72 g/mol
Exact Mass689.24
IUPAC Name(2S)-1-(2-fluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-fluorobenzoyl)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)c4ccccc4F)cc3)o2)cc1)[C@@H]1CCCN1C(=O)c1ccccc1F
InChIInChI=1S/C39H33F2N5O5/c40-30-9-3-1-7-28(30)38(49)45-21-5-11-32(45)35(47)43-26-17-13-24(14-18-26)34-23-42-37(51-34)25-15-19-27(20-16-25)44-36(48)33-12-6-22-46(33)39(50)29-8-2-4-10-31(29)41/h1-4,7-10,13-20,23,32-33H,5-6,11-12,21-22H2,(H,43,47)(H,44,48)/t32-,33-/m0/s1
InChIKeyYYHUIODPJPWRGJ-LQJZCPKCSA-N
XLogP6.77
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.72
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-fluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-fluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-fluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-fluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 71232131) is (2S)-1-(2-fluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-fluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-fluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-fluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-fluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-fluorobenzoyl)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)c4ccccc4F)cc3)o2)cc1)[C@@H]1CCCN1C(=O)c1ccccc1F.
What is the InChIKey of (2S)-1-(2-fluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-fluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is YYHUIODPJPWRGJ-LQJZCPKCSA-N. The full InChI is InChI=1S/C39H33F2N5O5/c40-30-9-3-1-7-28(30)38(49)45-21-5-11-32(45)35(47)43-26-17-13-24(14-18-26)34-23-42-37(51-34)25-15-19-27(20-16-25)44-36(48)33-12-6-22-46(33)39(50)29-8-2-4-10-31(29)41/h1-4,7-10,13-20,23,32-33H,5-6,11-12,21-22H2,(H,43,47)(H,44,48)/t32-,33-/m0/s1.
What are the key properties of (2S)-1-(2-fluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-fluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(2-fluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-fluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 689.72 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-fluorobenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-fluorobenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71232131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).