(E,4S)-4-[[2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C24H41N3O4 — CID 142813371

About (E,4S)-4-[[2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 142813371) has the molecular formula C24H41N3O4 and a molecular weight of 435.61 g/mol. Its IUPAC name is (E,4S)-4-[[2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 142813371
• Molecular Formula: C24H41N3O4
• Molecular Weight: 435.61 g/mol
• Exact Mass: 435.31
• IUPAC Name: (E,4S)-4-[[2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C1CC1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C24H41N3O4/c1-15(2)19(14-16(3)23(30)31)26(7)22(29)20(24(4,5)6)25-21(28)18-10-8-9-13-27(18)17-11-12-17/h14-15,17-20H,8-13H2,1-7H3,(H,25,28)(H,30,31)/b16-14+/t18?,19-,20?/m1/s1
• InChIKey: BBTVWHNFAIZFGH-BJSQUUAESA-N
• XLogP: 3.05
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.61
LogP ≤ 5	3.05
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 (E,4S)-4-[[2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 142813371) is (E,4S)-4-[[2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C1CC1)C(C)(C)C)C(=O)O.

What is the InChIKey of (E,4S)-4-[[2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is BBTVWHNFAIZFGH-BJSQUUAESA-N. The full InChI is InChI=1S/C24H41N3O4/c1-15(2)19(14-16(3)23(30)31)26(7)22(29)20(24(4,5)6)25-21(28)18-10-8-9-13-27(18)17-11-12-17/h14-15,17-20H,8-13H2,1-7H3,(H,25,28)(H,30,31)/b16-14+/t18?,19-,20?/m1/s1.

What are the key properties of (E,4S)-4-[[2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 435.61 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 142813371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).