N-[1-[[(E,3S)-6-[(2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]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

C35H53ClFN5O4 — CID 143023410

About N-[1-[[(E,3S)-6-[(2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]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-[1-[[(E,3S)-6-[(2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]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 143023410) has the molecular formula C35H53ClFN5O4 and a molecular weight of 662.29 g/mol. Its IUPAC name is N-[1-[[(E,3S)-6-[(2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]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-[1-[[(E,3S)-6-[(2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]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: 143023410
• Molecular Formula: C35H53ClFN5O4
• Molecular Weight: 662.29 g/mol
• Exact Mass: 661.38
• IUPAC Name: N-[1-[[(E,3S)-6-[(2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]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: C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C35H53ClFN5O4/c1-21(2)29(40(9)34(46)30(35(6,7)8)39-32(44)27-13-10-11-17-41(27)22(3)4)19-23(5)33(45)42-18-12-14-28(42)31(43)38-24-15-16-26(37)25(36)20-24/h15-16,19-22,27-30H,10-14,17-18H2,1-9H3,(H,38,43)(H,39,44)/b23-19+/t27?,28-,29+,30?/m0/s1
• InChIKey: CMGCGPWIPBZWST-HQBVCTRASA-N
• XLogP: 5.63
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.29
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E,3S)-6-[(2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]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-[1-[[(E,3S)-6-[(2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]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 143023410) is N-[1-[[(E,3S)-6-[(2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]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-[1-[[(E,3S)-6-[(2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]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-[1-[[(E,3S)-6-[(2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]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 C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of N-[1-[[(E,3S)-6-[(2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]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 CMGCGPWIPBZWST-HQBVCTRASA-N. The full InChI is InChI=1S/C35H53ClFN5O4/c1-21(2)29(40(9)34(46)30(35(6,7)8)39-32(44)27-13-10-11-17-41(27)22(3)4)19-23(5)33(45)42-18-12-14-28(42)31(43)38-24-15-16-26(37)25(36)20-24/h15-16,19-22,27-30H,10-14,17-18H2,1-9H3,(H,38,43)(H,39,44)/b23-19+/t27?,28-,29+,30?/m0/s1.

What are the key properties of N-[1-[[(E,3S)-6-[(2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]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-[1-[[(E,3S)-6-[(2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]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 662.29 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(E,3S)-6-[(2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]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 143023410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).