3-amino-4-cyclobutyl-2-oxobutanamide;1-[6-[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]-2,2-dimethyl-4-oxohexan-3-yl]-3-[1-(1-phenylethenoxymethyl)cyclohexyl]urea

C42H66N4O5 — CID 143105202

About 3-amino-4-cyclobutyl-2-oxobutanamide;1-[6-[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]-2,2-dimethyl-4-oxohexan-3-yl]-3-[1-(1-phenylethenoxymethyl)cyclohexyl]urea

3-amino-4-cyclobutyl-2-oxobutanamide;1-[6-[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]-2,2-dimethyl-4-oxohexan-3-yl]-3-[1-(1-phenylethenoxymethyl)cyclohexyl]urea (PubChem CID 143105202) has the molecular formula C42H66N4O5 and a molecular weight of 707.01 g/mol. Its IUPAC name is 3-amino-4-cyclobutyl-2-oxobutanamide;1-[6-[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]-2,2-dimethyl-4-oxohexan-3-yl]-3-[1-(1-phenylethenoxymethyl)cyclohexyl]urea.

Molecular Properties

• Compound Name: 3-amino-4-cyclobutyl-2-oxobutanamide;1-[6-[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]-2,2-dimethyl-4-oxohexan-3-yl]-3-[1-(1-phenylethenoxymethyl)cyclohexyl]urea
• PubChem CID: 143105202
• Molecular Formula: C42H66N4O5
• Molecular Weight: 707.01 g/mol
• Exact Mass: 706.50
• IUPAC Name: 3-amino-4-cyclobutyl-2-oxobutanamide;1-[6-[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]-2,2-dimethyl-4-oxohexan-3-yl]-3-[1-(1-phenylethenoxymethyl)cyclohexyl]urea
• SMILES: C=C(OCC1(NC(=O)NC(C(=O)CC[C@H]2[C@@H](C(C)C(=C)C)C2(C)C)C(C)(C)C)CCCCC1)c1ccccc1.NC(=O)C(=O)C(N)CC1CCC1
• InChI: InChI=1S/C34H52N2O3.C8H14N2O2/c1-23(2)24(3)29-27(33(29,8)9)18-19-28(37)30(32(5,6)7)35-31(38)36-34(20-14-11-15-21-34)22-39-25(4)26-16-12-10-13-17-26;9-6(7(11)8(10)12)4-5-2-1-3-5/h10,12-13,16-17,24,27,29-30H,1,4,11,14-15,18-22H2,2-3,5-9H3,(H2,35,36,38);5-6H,1-4,9H2,(H2,10,12)/t24?,27-,29+,30?;/m0./s1
• InChIKey: SEMRLINIKRQURT-GPEHZYSWSA-N
• XLogP: 7.48
• TPSA: 153.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.01
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyclobutyl-2-oxobutanamide;1-[6-[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]-2,2-dimethyl-4-oxohexan-3-yl]-3-[1-(1-phenylethenoxymethyl)cyclohexyl]urea?

The IUPAC name of 3-amino-4-cyclobutyl-2-oxobutanamide;1-[6-[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]-2,2-dimethyl-4-oxohexan-3-yl]-3-[1-(1-phenylethenoxymethyl)cyclohexyl]urea (CID 143105202) is 3-amino-4-cyclobutyl-2-oxobutanamide;1-[6-[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]-2,2-dimethyl-4-oxohexan-3-yl]-3-[1-(1-phenylethenoxymethyl)cyclohexyl]urea.

What is the SMILES notation for 3-amino-4-cyclobutyl-2-oxobutanamide;1-[6-[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]-2,2-dimethyl-4-oxohexan-3-yl]-3-[1-(1-phenylethenoxymethyl)cyclohexyl]urea?

The canonical SMILES for 3-amino-4-cyclobutyl-2-oxobutanamide;1-[6-[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]-2,2-dimethyl-4-oxohexan-3-yl]-3-[1-(1-phenylethenoxymethyl)cyclohexyl]urea is C=C(OCC1(NC(=O)NC(C(=O)CC[C@H]2[C@@H](C(C)C(=C)C)C2(C)C)C(C)(C)C)CCCCC1)c1ccccc1.NC(=O)C(=O)C(N)CC1CCC1.

What is the InChIKey of 3-amino-4-cyclobutyl-2-oxobutanamide;1-[6-[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]-2,2-dimethyl-4-oxohexan-3-yl]-3-[1-(1-phenylethenoxymethyl)cyclohexyl]urea?

The InChIKey is SEMRLINIKRQURT-GPEHZYSWSA-N. The full InChI is InChI=1S/C34H52N2O3.C8H14N2O2/c1-23(2)24(3)29-27(33(29,8)9)18-19-28(37)30(32(5,6)7)35-31(38)36-34(20-14-11-15-21-34)22-39-25(4)26-16-12-10-13-17-26;9-6(7(11)8(10)12)4-5-2-1-3-5/h10,12-13,16-17,24,27,29-30H,1,4,11,14-15,18-22H2,2-3,5-9H3,(H2,35,36,38);5-6H,1-4,9H2,(H2,10,12)/t24?,27-,29+,30?;/m0./s1.

What are the key properties of 3-amino-4-cyclobutyl-2-oxobutanamide;1-[6-[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]-2,2-dimethyl-4-oxohexan-3-yl]-3-[1-(1-phenylethenoxymethyl)cyclohexyl]urea?

3-amino-4-cyclobutyl-2-oxobutanamide;1-[6-[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]-2,2-dimethyl-4-oxohexan-3-yl]-3-[1-(1-phenylethenoxymethyl)cyclohexyl]urea has a molecular weight of 707.01 g/mol, XLogP of 7.48, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-cyclobutyl-2-oxobutanamide;1-[6-[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]-2,2-dimethyl-4-oxohexan-3-yl]-3-[1-(1-phenylethenoxymethyl)cyclohexyl]urea is sourced from PubChem (CID 143105202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).