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

C40H40N4O4 — CID 70896515

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

(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]pyrrolidine-2-carboxamide (PubChem CID 70896515) has the molecular formula C40H40N4O4 and a molecular weight of 640.78 g/mol. Its IUPAC name is (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 70896515
• Molecular Formula: C40H40N4O4
• Molecular Weight: 640.78 g/mol
• Exact Mass: 640.30
• IUPAC Name: (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]pyrrolidine-2-carboxamide
• SMILES: O=C(NC1=CC=C(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)CC1)[C@@H]1CCCN1C(=O)Cc1ccccc1
• InChI: InChI=1S/C40H40N4O4/c45-37(27-31-9-3-1-4-10-31)43-25-7-13-35(43)39(47)41-33-21-17-29(18-22-33)15-16-30-19-23-34(24-20-30)42-40(48)36-14-8-26-44(36)38(46)28-32-11-5-2-6-12-32/h1-6,9-12,17-19,21-23,35-36H,7-8,13-14,20,24-28H2,(H,41,47)(H,42,48)/t35-,36-/m0/s1
• InChIKey: RIYVCGSJHWRYIC-ZPGRZCPFSA-N
• XLogP: 5.16
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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]ethynyl]cyclohexa-1,3-dien-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]pyrrolidine-2-carboxamide (CID 70896515) is (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]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]ethynyl]cyclohexa-1,3-dien-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]pyrrolidine-2-carboxamide is O=C(NC1=CC=C(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)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]ethynyl]cyclohexa-1,3-dien-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is RIYVCGSJHWRYIC-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H40N4O4/c45-37(27-31-9-3-1-4-10-31)43-25-7-13-35(43)39(47)41-33-21-17-29(18-22-33)15-16-30-19-23-34(24-20-30)42-40(48)36-14-8-26-44(36)38(46)28-32-11-5-2-6-12-32/h1-6,9-12,17-19,21-23,35-36H,7-8,13-14,20,24-28H2,(H,41,47)(H,42,48)/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]ethynyl]cyclohexa-1,3-dien-1-yl]pyrrolidine-2-carboxamide?

(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 640.78 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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]ethynyl]cyclohexa-1,3-dien-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70896515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).