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

C34H61N5O4 — CID 91101546

About N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pentylcarbamoyl)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-(pentylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 91101546) has the molecular formula C34H61N5O4 and a molecular weight of 603.89 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pentylcarbamoyl)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-(pentylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 91101546
• Molecular Formula: C34H61N5O4
• Molecular Weight: 603.89 g/mol
• Exact Mass: 603.47
• IUPAC Name: N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pentylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: CCCCCNC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C
• InChI: InChI=1S/C34H61N5O4/c1-11-12-14-19-35-30(40)26-18-16-21-39(26)32(42)25(6)22-28(23(2)3)37(10)33(43)29(34(7,8)9)36-31(41)27-17-13-15-20-38(27)24(4)5/h22-24,26-29H,11-21H2,1-10H3,(H,35,40)(H,36,41)/t26-,27?,28+,29+/m0/s1
• InChIKey: BDJRQPHXJXADFJ-GLVAHPDSSA-N
• XLogP: 4.51
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.89
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(pentylcarbamoyl)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-(pentylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 91101546) is N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pentylcarbamoyl)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-(pentylcarbamoyl)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-(pentylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CCCCCNC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C.

What is the InChIKey of N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pentylcarbamoyl)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 BDJRQPHXJXADFJ-GLVAHPDSSA-N. The full InChI is InChI=1S/C34H61N5O4/c1-11-12-14-19-35-30(40)26-18-16-21-39(26)32(42)25(6)22-28(23(2)3)37(10)33(43)29(34(7,8)9)36-31(41)27-17-13-15-20-38(27)24(4)5/h22-24,26-29H,11-21H2,1-10H3,(H,35,40)(H,36,41)/t26-,27?,28+,29+/m0/s1.

What are the key properties of N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pentylcarbamoyl)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-(pentylcarbamoyl)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 603.89 g/mol, XLogP of 4.51, 13 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-(pentylcarbamoyl)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 91101546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).