(2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

C36H58N6O4 — CID 58822427

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

(2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 58822427) has the molecular formula C36H58N6O4 and a molecular weight of 638.90 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• PubChem CID: 58822427
• Molecular Formula: C36H58N6O4
• Molecular Weight: 638.90 g/mol
• Exact Mass: 638.45
• IUPAC Name: (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• SMILES: CC(C)[C@@H](CN1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C
• InChI: InChI=1S/C36H58N6O4/c1-25(2)30(40(7)35(46)31(36(3,4)5)38-33(44)27-17-11-12-20-39(27)6)24-41-21-13-19-29(41)34(45)42-22-14-18-28(42)32(43)37-23-26-15-9-8-10-16-26/h8-10,15-16,25,27-31H,11-14,17-24H2,1-7H3,(H,37,43)(H,38,44)/t27-,28+,29+,30-,31-/m1/s1
• InChIKey: FLYKITIWVDGDKQ-GGEKVXJASA-N
• XLogP: 3.26
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.90
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (CID 58822427) is (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]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 (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is CC(C)[C@@H](CN1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C.

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

The InChIKey is FLYKITIWVDGDKQ-GGEKVXJASA-N. The full InChI is InChI=1S/C36H58N6O4/c1-25(2)30(40(7)35(46)31(36(3,4)5)38-33(44)27-17-11-12-20-39(27)6)24-41-21-13-19-29(41)34(45)42-22-14-18-28(42)32(43)37-23-26-15-9-8-10-16-26/h8-10,15-16,25,27-31H,11-14,17-24H2,1-7H3,(H,37,43)(H,38,44)/t27-,28+,29+,30-,31-/m1/s1.

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

(2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 638.90 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 58822427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).