(2S)-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-[(2R)-2-phenylbutanoyl]pyrrolidine-2-carboxamide

C43H45N5O4 — CID 158155013

About (2S)-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-[(2R)-2-phenylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-[(2R)-2-phenylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 158155013) has the molecular formula C43H45N5O4 and a molecular weight of 695.86 g/mol. Its IUPAC name is (2S)-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-[(2R)-2-phenylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-[(2R)-2-phenylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 158155013
• Molecular Formula: C43H45N5O4
• Molecular Weight: 695.86 g/mol
• Exact Mass: 695.35
• IUPAC Name: (2S)-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-[(2R)-2-phenylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC)c3ccccc3)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C43H45N5O4/c1-3-36(32-12-6-4-7-13-32)42(51)47-28-10-16-37(47)40(49)45-34-24-20-30(21-25-34)18-19-31-22-26-35(27-23-31)46-41(50)38-17-11-29-48(38)43(52)39(44-2)33-14-8-5-9-15-33/h4-9,12-15,20-27,36-39,44H,3,10-11,16-17,28-29H2,1-2H3,(H,45,49)(H,46,50)/t36-,37+,38+,39-/m1/s1
• InChIKey: SFFHSEUIWMDVMI-ZSZOPTSRSA-N
• XLogP: 6.10
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.86
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-[(2R)-2-phenylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-[(2R)-2-phenylbutanoyl]pyrrolidine-2-carboxamide (CID 158155013) is (2S)-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-[(2R)-2-phenylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-[(2R)-2-phenylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-[(2R)-2-phenylbutanoyl]pyrrolidine-2-carboxamide is CC[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC)c3ccccc3)cc2)cc1)c1ccccc1.

What is the InChIKey of (2S)-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-[(2R)-2-phenylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is SFFHSEUIWMDVMI-ZSZOPTSRSA-N. The full InChI is InChI=1S/C43H45N5O4/c1-3-36(32-12-6-4-7-13-32)42(51)47-28-10-16-37(47)40(49)45-34-24-20-30(21-25-34)18-19-31-22-26-35(27-23-31)46-41(50)38-17-11-29-48(38)43(52)39(44-2)33-14-8-5-9-15-33/h4-9,12-15,20-27,36-39,44H,3,10-11,16-17,28-29H2,1-2H3,(H,45,49)(H,46,50)/t36-,37+,38+,39-/m1/s1.

What are the key properties of (2S)-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-[(2R)-2-phenylbutanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-[(2R)-2-phenylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 695.86 g/mol, XLogP of 6.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-[(2R)-2-phenylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158155013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).