(2R)-N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(pentyl)carbamoyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C35H63N5O4 — CID 163794867

About (2R)-N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(pentyl)carbamoyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

(2R)-N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(pentyl)carbamoyl]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 163794867) has the molecular formula C35H63N5O4 and a molecular weight of 617.92 g/mol. Its IUPAC name is (2R)-N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(pentyl)carbamoyl]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: (2R)-N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(pentyl)carbamoyl]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: 163794867
• Molecular Formula: C35H63N5O4
• Molecular Weight: 617.92 g/mol
• Exact Mass: 617.49
• IUPAC Name: (2R)-N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(pentyl)carbamoyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: CCCCCN(C)C(=O)C1CCCN1C(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C
• InChI: InChI=1S/C35H63N5O4/c1-12-13-15-20-37(10)33(43)28-19-17-22-40(28)32(42)26(6)23-29(24(2)3)38(11)34(44)30(35(7,8)9)36-31(41)27-18-14-16-21-39(27)25(4)5/h23-25,27-30H,12-22H2,1-11H3,(H,36,41)/b26-23+/t27-,28?,29?,30?/m1/s1
• InChIKey: MZXAJDHFDHCCTO-XJOBODLASA-N
• XLogP: 4.85
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.92
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
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 (2R)-N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(pentyl)carbamoyl]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 (2R)-N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(pentyl)carbamoyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 163794867) is (2R)-N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(pentyl)carbamoyl]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 (2R)-N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(pentyl)carbamoyl]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 (2R)-N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(pentyl)carbamoyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CCCCCN(C)C(=O)C1CCCN1C(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C.

What is the InChIKey of (2R)-N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(pentyl)carbamoyl]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 MZXAJDHFDHCCTO-XJOBODLASA-N. The full InChI is InChI=1S/C35H63N5O4/c1-12-13-15-20-37(10)33(43)28-19-17-22-40(28)32(42)26(6)23-29(24(2)3)38(11)34(44)30(35(7,8)9)36-31(41)27-18-14-16-21-39(27)25(4)5/h23-25,27-30H,12-22H2,1-11H3,(H,36,41)/b26-23+/t27-,28?,29?,30?/m1/s1.

What are the key properties of (2R)-N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(pentyl)carbamoyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

(2R)-N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(pentyl)carbamoyl]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 617.92 g/mol, XLogP of 4.85, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(pentyl)carbamoyl]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 163794867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).