N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxycarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

C25H47N5O4 — CID 58650174

About N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxycarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxycarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 58650174) has the molecular formula C25H47N5O4 and a molecular weight of 481.68 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxycarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxycarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• PubChem CID: 58650174
• Molecular Formula: C25H47N5O4
• Molecular Weight: 481.68 g/mol
• Exact Mass: 481.36
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxycarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• SMILES: CONC(=O)[C@@H]1CCCN1C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C
• InChI: InChI=1S/C25H47N5O4/c1-17(2)20(16-30-15-11-13-19(30)23(32)27-34-8)29(7)24(33)21(25(3,4)5)26-22(31)18-12-9-10-14-28(18)6/h17-21H,9-16H2,1-8H3,(H,26,31)(H,27,32)/t18?,19-,20+,21+/m0/s1
• InChIKey: JPRRAMBMGDJMFK-CIKZGZDFSA-N
• XLogP: 1.63
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.68
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxycarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxycarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (CID 58650174) is N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxycarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxycarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxycarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is CONC(=O)[C@@H]1CCCN1C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxycarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The InChIKey is JPRRAMBMGDJMFK-CIKZGZDFSA-N. The full InChI is InChI=1S/C25H47N5O4/c1-17(2)20(16-30-15-11-13-19(30)23(32)27-34-8)29(7)24(33)21(25(3,4)5)26-22(31)18-12-9-10-14-28(18)6/h17-21H,9-16H2,1-8H3,(H,26,31)(H,27,32)/t18?,19-,20+,21+/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxycarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxycarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 481.68 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxycarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 58650174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).