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

C41H37F2N5O5 — CID 67313448

IUPAC(2S)-1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-fluorophenyl)acetyl]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)Cc4ccc(F)cc4)cc3)o2)cc1)[C@@H]1CCCN1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C41H37F2N5O5/c42-30-13-5-26(6-14-30)23-37(49)47-21-1-3-34(47)39(51)45-32-17-9-28(10-18-32)36-25-44-41(53-36)29-11-19-33(20-12-29)46-40(52)35-4-2-22-48(35)38(50)24-27-7-15-31(43)16-8-27/h5-20,25,34-35H,1-4,21-24H2,(H,45,51)(H,46,52)/t34-,35-/m0/s1
InChIKeyDPYVLXOIOPIIDA-PXLJZGITSA-N
MW717.77 g/mol
LogP6.63
Rot. Bonds10

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

(2S)-1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 67313448) has the molecular formula C41H37F2N5O5 and a molecular weight of 717.77 g/mol. Its IUPAC name is (2S)-1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID67313448
Molecular FormulaC41H37F2N5O5
Molecular Weight717.77 g/mol
Exact Mass717.28
IUPAC Name(2S)-1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-fluorophenyl)acetyl]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)Cc4ccc(F)cc4)cc3)o2)cc1)[C@@H]1CCCN1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C41H37F2N5O5/c42-30-13-5-26(6-14-30)23-37(49)47-21-1-3-34(47)39(51)45-32-17-9-28(10-18-32)36-25-44-41(53-36)29-11-19-33(20-12-29)46-40(52)35-4-2-22-48(35)38(50)24-27-7-15-31(43)16-8-27/h5-20,25,34-35H,1-4,21-24H2,(H,45,51)(H,46,52)/t34-,35-/m0/s1
InChIKeyDPYVLXOIOPIIDA-PXLJZGITSA-N
XLogP6.63
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.77
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 67313448) is (2S)-1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-fluorophenyl)acetyl]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)Cc4ccc(F)cc4)cc3)o2)cc1)[C@@H]1CCCN1C(=O)Cc1ccc(F)cc1.
What is the InChIKey of (2S)-1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is DPYVLXOIOPIIDA-PXLJZGITSA-N. The full InChI is InChI=1S/C41H37F2N5O5/c42-30-13-5-26(6-14-30)23-37(49)47-21-1-3-34(47)39(51)45-32-17-9-28(10-18-32)36-25-44-41(53-36)29-11-19-33(20-12-29)46-40(52)35-4-2-22-48(35)38(50)24-27-7-15-31(43)16-8-27/h5-20,25,34-35H,1-4,21-24H2,(H,45,51)(H,46,52)/t34-,35-/m0/s1.
What are the key properties of (2S)-1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 717.77 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67313448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).