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

C41H39N5O5 — CID 71520990

IUPAC(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2coc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)n2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C41H39N5O5/c47-37(25-28-9-3-1-4-10-28)45-23-7-13-35(45)39(49)42-32-19-15-30(16-20-32)34-27-51-41(44-34)31-17-21-33(22-18-31)43-40(50)36-14-8-24-46(36)38(48)26-29-11-5-2-6-12-29/h1-6,9-12,15-22,27,35-36H,7-8,13-14,23-26H2,(H,42,49)(H,43,50)/t35-,36-/m0/s1
InChIKeyCDQICPWDMQPUSX-ZPGRZCPFSA-N
MW681.79 g/mol
LogP6.35
Rot. Bonds10

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

(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 71520990) has the molecular formula C41H39N5O5 and a molecular weight of 681.79 g/mol. Its IUPAC name is (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID71520990
Molecular FormulaC41H39N5O5
Molecular Weight681.79 g/mol
Exact Mass681.30
IUPAC Name(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2coc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)n2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C41H39N5O5/c47-37(25-28-9-3-1-4-10-28)45-23-7-13-35(45)39(49)42-32-19-15-30(16-20-32)34-27-51-41(44-34)31-17-21-33(22-18-31)43-40(50)36-14-8-24-46(36)38(48)26-29-11-5-2-6-12-29/h1-6,9-12,15-22,27,35-36H,7-8,13-14,23-26H2,(H,42,49)(H,43,50)/t35-,36-/m0/s1
InChIKeyCDQICPWDMQPUSX-ZPGRZCPFSA-N
XLogP6.35
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-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-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 71520990) is (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2coc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)n2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is CDQICPWDMQPUSX-ZPGRZCPFSA-N. The full InChI is InChI=1S/C41H39N5O5/c47-37(25-28-9-3-1-4-10-28)45-23-7-13-35(45)39(49)42-32-19-15-30(16-20-32)34-27-51-41(44-34)31-17-21-33(22-18-31)43-40(50)36-14-8-24-46(36)38(48)26-29-11-5-2-6-12-29/h1-6,9-12,15-22,27,35-36H,7-8,13-14,23-26H2,(H,42,49)(H,43,50)/t35-,36-/m0/s1.
What are the key properties of (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 681.79 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71520990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).