N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C37H59N5O4 — CID 90970091

About N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 90970091) has the molecular formula C37H59N5O4 and a molecular weight of 637.91 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 90970091
• Molecular Formula: C37H59N5O4
• Molecular Weight: 637.91 g/mol
• Exact Mass: 637.46
• IUPAC Name: N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1
• InChI: InChI=1S/C37H59N5O4/c1-25(2)31(40(9)36(46)32(37(6,7)8)39-34(44)30-18-13-14-22-41(30)26(3)4)24-27(5)35(45)42-23-15-19-29(42)33(43)38-21-20-28-16-11-10-12-17-28/h10-12,16-17,24-26,29-32H,13-15,18-23H2,1-9H3,(H,38,43)(H,39,44)/t29-,30?,31+,32+/m0/s1
• InChIKey: LQNSRBQJPCXJQB-CZGBZWQRSA-N
• XLogP: 4.56
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.91
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 90970091) is N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1.

What is the InChIKey of N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is LQNSRBQJPCXJQB-CZGBZWQRSA-N. The full InChI is InChI=1S/C37H59N5O4/c1-25(2)31(40(9)36(46)32(37(6,7)8)39-34(44)30-18-13-14-22-41(30)26(3)4)24-27(5)35(45)42-23-15-19-29(42)33(43)38-21-20-28-16-11-10-12-17-28/h10-12,16-17,24-26,29-32H,13-15,18-23H2,1-9H3,(H,38,43)(H,39,44)/t29-,30?,31+,32+/m0/s1.

What are the key properties of N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 637.91 g/mol, XLogP of 4.56, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 90970091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).