N-[(2S)-1-[[(3S)-6-[(2S)-2-(3-butoxypropylcarbamoyl)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

C36H65N5O5 — CID 91005758

About N-[(2S)-1-[[(3S)-6-[(2S)-2-(3-butoxypropylcarbamoyl)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

N-[(2S)-1-[[(3S)-6-[(2S)-2-(3-butoxypropylcarbamoyl)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 91005758) has the molecular formula C36H65N5O5 and a molecular weight of 647.95 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-6-[(2S)-2-(3-butoxypropylcarbamoyl)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: N-[(2S)-1-[[(3S)-6-[(2S)-2-(3-butoxypropylcarbamoyl)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: 91005758
• Molecular Formula: C36H65N5O5
• Molecular Weight: 647.95 g/mol
• Exact Mass: 647.50
• IUPAC Name: N-[(2S)-1-[[(3S)-6-[(2S)-2-(3-butoxypropylcarbamoyl)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: CCCCOCCCNC(=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/C36H65N5O5/c1-11-12-22-46-23-16-19-37-32(42)28-18-15-21-41(28)34(44)27(6)24-30(25(2)3)39(10)35(45)31(36(7,8)9)38-33(43)29-17-13-14-20-40(29)26(4)5/h24-26,28-31H,11-23H2,1-10H3,(H,37,42)(H,38,43)/t28-,29?,30+,31+/m0/s1
• InChIKey: QZANIJRVZCVHJN-ZEUOATJXSA-N
• XLogP: 4.52
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.95
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-6-[(2S)-2-(3-butoxypropylcarbamoyl)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 N-[(2S)-1-[[(3S)-6-[(2S)-2-(3-butoxypropylcarbamoyl)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 91005758) is N-[(2S)-1-[[(3S)-6-[(2S)-2-(3-butoxypropylcarbamoyl)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 N-[(2S)-1-[[(3S)-6-[(2S)-2-(3-butoxypropylcarbamoyl)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 N-[(2S)-1-[[(3S)-6-[(2S)-2-(3-butoxypropylcarbamoyl)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 CCCCOCCCNC(=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)-6-[(2S)-2-(3-butoxypropylcarbamoyl)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 QZANIJRVZCVHJN-ZEUOATJXSA-N. The full InChI is InChI=1S/C36H65N5O5/c1-11-12-22-46-23-16-19-37-32(42)28-18-15-21-41(28)34(44)27(6)24-30(25(2)3)39(10)35(45)31(36(7,8)9)38-33(43)29-17-13-14-20-40(29)26(4)5/h24-26,28-31H,11-23H2,1-10H3,(H,37,42)(H,38,43)/t28-,29?,30+,31+/m0/s1.

What are the key properties of N-[(2S)-1-[[(3S)-6-[(2S)-2-(3-butoxypropylcarbamoyl)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?

N-[(2S)-1-[[(3S)-6-[(2S)-2-(3-butoxypropylcarbamoyl)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 647.95 g/mol, XLogP of 4.52, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S)-6-[(2S)-2-(3-butoxypropylcarbamoyl)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 91005758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).