N-[(2S)-1-[[(3S)-2,5-dimethyl-6-[(2S)-2-(3-morpholin-4-ylpropylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C36H64N6O5 — CID 90722511

About N-[(2S)-1-[[(3S)-2,5-dimethyl-6-[(2S)-2-(3-morpholin-4-ylpropylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-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-[(2S)-2-(3-morpholin-4-ylpropylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 90722511) has the molecular formula C36H64N6O5 and a molecular weight of 660.94 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-2,5-dimethyl-6-[(2S)-2-(3-morpholin-4-ylpropylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-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-[(2S)-2-(3-morpholin-4-ylpropylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 90722511
• Molecular Formula: C36H64N6O5
• Molecular Weight: 660.94 g/mol
• Exact Mass: 660.49
• IUPAC Name: N-[(2S)-1-[[(3S)-2,5-dimethyl-6-[(2S)-2-(3-morpholin-4-ylpropylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-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)NCCCN1CCOCC1
• InChI: InChI=1S/C36H64N6O5/c1-25(2)30(39(9)35(46)31(36(6,7)8)38-33(44)29-14-10-11-18-41(29)26(3)4)24-27(5)34(45)42-19-12-15-28(42)32(43)37-16-13-17-40-20-22-47-23-21-40/h24-26,28-31H,10-23H2,1-9H3,(H,37,43)(H,38,44)/t28-,29?,30+,31+/m0/s1
• InChIKey: BHADAXCXOOLDEZ-ZEUOATJXSA-N
• XLogP: 3.04
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.94
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(2S)-2-(3-morpholin-4-ylpropylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-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-[(2S)-2-(3-morpholin-4-ylpropylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 90722511) is N-[(2S)-1-[[(3S)-2,5-dimethyl-6-[(2S)-2-(3-morpholin-4-ylpropylcarbamoyl)pyrrolidin-1-yl]-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 N-[(2S)-1-[[(3S)-2,5-dimethyl-6-[(2S)-2-(3-morpholin-4-ylpropylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-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-[(2S)-2-(3-morpholin-4-ylpropylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-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)NCCCN1CCOCC1.

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

The InChIKey is BHADAXCXOOLDEZ-ZEUOATJXSA-N. The full InChI is InChI=1S/C36H64N6O5/c1-25(2)30(39(9)35(46)31(36(6,7)8)38-33(44)29-14-10-11-18-41(29)26(3)4)24-27(5)34(45)42-19-12-15-28(42)32(43)37-16-13-17-40-20-22-47-23-21-40/h24-26,28-31H,10-23H2,1-9H3,(H,37,43)(H,38,44)/t28-,29?,30+,31+/m0/s1.

What are the key properties of N-[(2S)-1-[[(3S)-2,5-dimethyl-6-[(2S)-2-(3-morpholin-4-ylpropylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-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-[(2S)-2-(3-morpholin-4-ylpropylcarbamoyl)pyrrolidin-1-yl]-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 660.94 g/mol, XLogP of 3.04, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S)-2,5-dimethyl-6-[(2S)-2-(3-morpholin-4-ylpropylcarbamoyl)pyrrolidin-1-yl]-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 90722511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).