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

C35H35N5O5 — CID 174663788

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

(2S)-N-[4-[2-[4-[2-[acetyl(formyl)amino]pyrrolidin-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 174663788) has the molecular formula C35H35N5O5 and a molecular weight of 605.70 g/mol. Its IUPAC name is (2S)-N-[4-[2-[4-[2-[acetyl(formyl)amino]pyrrolidin-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[2-[4-[2-[acetyl(formyl)amino]pyrrolidin-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 174663788
• Molecular Formula: C35H35N5O5
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.26
• IUPAC Name: (2S)-N-[4-[2-[4-[2-[acetyl(formyl)amino]pyrrolidin-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
• SMILES: CC(=O)N(C=O)C1CCCN1c1ccc(-c2ncc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)o2)cc1
• InChI: InChI=1S/C35H35N5O5/c1-24(42)40(23-41)32-10-6-19-38(32)29-17-13-27(14-18-29)35-36-22-31(45-35)26-11-15-28(16-12-26)37-34(44)30-9-5-20-39(30)33(43)21-25-7-3-2-4-8-25/h2-4,7-8,11-18,22-23,30,32H,5-6,9-10,19-21H2,1H3,(H,37,44)/t30-,32?/m0/s1
• InChIKey: OTABMDVEVFQDSI-TZYYSAMKSA-N
• XLogP: 5.11
• TPSA: 116.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-[4-[2-[acetyl(formyl)amino]pyrrolidin-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-[2-[4-[2-[acetyl(formyl)amino]pyrrolidin-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (CID 174663788) is (2S)-N-[4-[2-[4-[2-[acetyl(formyl)amino]pyrrolidin-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-[2-[4-[2-[acetyl(formyl)amino]pyrrolidin-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-[2-[4-[2-[acetyl(formyl)amino]pyrrolidin-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is CC(=O)N(C=O)C1CCCN1c1ccc(-c2ncc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)o2)cc1.

What is the InChIKey of (2S)-N-[4-[2-[4-[2-[acetyl(formyl)amino]pyrrolidin-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

The InChIKey is OTABMDVEVFQDSI-TZYYSAMKSA-N. The full InChI is InChI=1S/C35H35N5O5/c1-24(42)40(23-41)32-10-6-19-38(32)29-17-13-27(14-18-29)35-36-22-31(45-35)26-11-15-28(16-12-26)37-34(44)30-9-5-20-39(30)33(43)21-25-7-3-2-4-8-25/h2-4,7-8,11-18,22-23,30,32H,5-6,9-10,19-21H2,1H3,(H,37,44)/t30-,32?/m0/s1.

What are the key properties of (2S)-N-[4-[2-[4-[2-[acetyl(formyl)amino]pyrrolidin-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

(2S)-N-[4-[2-[4-[2-[acetyl(formyl)amino]pyrrolidin-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 605.70 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[2-[4-[2-[acetyl(formyl)amino]pyrrolidin-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 174663788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).