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

C30H47ClN4O3 — CID 90878608

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

(2R)-N-[(2S)-1-[[(3S)-6-[(4-chlorophenyl)methylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 90878608) has the molecular formula C30H47ClN4O3 and a molecular weight of 547.18 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(3S)-6-[(4-chlorophenyl)methylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[[(3S)-6-[(4-chlorophenyl)methylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 90878608
• Molecular Formula: C30H47ClN4O3
• Molecular Weight: 547.18 g/mol
• Exact Mass: 546.33
• IUPAC Name: (2R)-N-[(2S)-1-[[(3S)-6-[(4-chlorophenyl)methylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)C(=O)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C30H47ClN4O3/c1-19(2)26(17-22(7)28(36)32-18-23-12-14-24(31)15-13-23)34(8)30(38)27(20(3)4)33-29(37)25-11-9-10-16-35(25)21(5)6/h12-15,17,19-21,25-27H,9-11,16,18H2,1-8H3,(H,32,36)(H,33,37)/t25-,26-,27+/m1/s1
• InChIKey: UZLGTRKCRYBTOD-PFBJBMPXSA-N
• XLogP: 4.79
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.18
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[(3S)-6-[(4-chlorophenyl)methylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of (2R)-N-[(2S)-1-[[(3S)-6-[(4-chlorophenyl)methylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 90878608) is (2R)-N-[(2S)-1-[[(3S)-6-[(4-chlorophenyl)methylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[[(3S)-6-[(4-chlorophenyl)methylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2S)-1-[[(3S)-6-[(4-chlorophenyl)methylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)C(=O)NCc1ccc(Cl)cc1.

What is the InChIKey of (2R)-N-[(2S)-1-[[(3S)-6-[(4-chlorophenyl)methylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is UZLGTRKCRYBTOD-PFBJBMPXSA-N. The full InChI is InChI=1S/C30H47ClN4O3/c1-19(2)26(17-22(7)28(36)32-18-23-12-14-24(31)15-13-23)34(8)30(38)27(20(3)4)33-29(37)25-11-9-10-16-35(25)21(5)6/h12-15,17,19-21,25-27H,9-11,16,18H2,1-8H3,(H,32,36)(H,33,37)/t25-,26-,27+/m1/s1.

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

(2R)-N-[(2S)-1-[[(3S)-6-[(4-chlorophenyl)methylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 547.18 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(3S)-6-[(4-chlorophenyl)methylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 90878608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).