(2R)-N-[1-[[(E)-6-[2-[(4-ethynylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C37H55N5O4 — CID 163588444

About (2R)-N-[1-[[(E)-6-[2-[(4-ethynylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

(2R)-N-[1-[[(E)-6-[2-[(4-ethynylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 163588444) has the molecular formula C37H55N5O4 and a molecular weight of 633.88 g/mol. Its IUPAC name is (2R)-N-[1-[[(E)-6-[2-[(4-ethynylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[1-[[(E)-6-[2-[(4-ethynylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 163588444
• Molecular Formula: C37H55N5O4
• Molecular Weight: 633.88 g/mol
• Exact Mass: 633.43
• IUPAC Name: (2R)-N-[1-[[(E)-6-[2-[(4-ethynylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: C#Cc1ccc(NC(=O)C2CCCN2C(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)[C@H]2CCCCN2C(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C37H55N5O4/c1-11-27-17-19-28(20-18-27)38-33(43)30-16-14-22-42(30)35(45)26(6)23-31(24(2)3)40(10)36(46)32(37(7,8)9)39-34(44)29-15-12-13-21-41(29)25(4)5/h1,17-20,23-25,29-32H,12-16,21-22H2,2-10H3,(H,38,43)(H,39,44)/b26-23+/t29-,30?,31?,32?/m1/s1
• InChIKey: GNMCSXZGYROCTE-JZCQJDTNSA-N
• XLogP: 4.82
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.88
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[[(E)-6-[2-[(4-ethynylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of (2R)-N-[1-[[(E)-6-[2-[(4-ethynylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 163588444) is (2R)-N-[1-[[(E)-6-[2-[(4-ethynylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[1-[[(E)-6-[2-[(4-ethynylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for (2R)-N-[1-[[(E)-6-[2-[(4-ethynylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is C#Cc1ccc(NC(=O)C2CCCN2C(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)[C@H]2CCCCN2C(C)C)C(C)(C)C)cc1.

What is the InChIKey of (2R)-N-[1-[[(E)-6-[2-[(4-ethynylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is GNMCSXZGYROCTE-JZCQJDTNSA-N. The full InChI is InChI=1S/C37H55N5O4/c1-11-27-17-19-28(20-18-27)38-33(43)30-16-14-22-42(30)35(45)26(6)23-31(24(2)3)40(10)36(46)32(37(7,8)9)39-34(44)29-15-12-13-21-41(29)25(4)5/h1,17-20,23-25,29-32H,12-16,21-22H2,2-10H3,(H,38,43)(H,39,44)/b26-23+/t29-,30?,31?,32?/m1/s1.

What are the key properties of (2R)-N-[1-[[(E)-6-[2-[(4-ethynylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

(2R)-N-[1-[[(E)-6-[2-[(4-ethynylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 633.88 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[1-[[(E)-6-[2-[(4-ethynylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 163588444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).