3-cyclohexyl-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-1-methylurea

C33H44N4O3 — CID 58562043

About 3-cyclohexyl-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-1-methylurea

3-cyclohexyl-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-1-methylurea (PubChem CID 58562043) has the molecular formula C33H44N4O3 and a molecular weight of 544.74 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-1-methylurea.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-1-methylurea
• PubChem CID: 58562043
• Molecular Formula: C33H44N4O3
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.34
• IUPAC Name: 3-cyclohexyl-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-1-methylurea
• SMILES: CN(C(=O)NC1CCCCC1)[C@@H](CCc1ccccc1)C(=O)N1CCC(N2C(=O)C(C)(C)c3ccccc32)CC1
• InChI: InChI=1S/C33H44N4O3/c1-33(2)27-16-10-11-17-28(27)37(31(33)39)26-20-22-36(23-21-26)30(38)29(19-18-24-12-6-4-7-13-24)35(3)32(40)34-25-14-8-5-9-15-25/h4,6-7,10-13,16-17,25-26,29H,5,8-9,14-15,18-23H2,1-3H3,(H,34,40)/t29-/m0/s1
• InChIKey: VPVDIBVRGZTFGS-LJAQVGFWSA-N
• XLogP: 5.28
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-1-methylurea?

The IUPAC name of 3-cyclohexyl-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-1-methylurea (CID 58562043) is 3-cyclohexyl-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-1-methylurea.

What is the SMILES notation for 3-cyclohexyl-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-1-methylurea?

The canonical SMILES for 3-cyclohexyl-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-1-methylurea is CN(C(=O)NC1CCCCC1)[C@@H](CCc1ccccc1)C(=O)N1CCC(N2C(=O)C(C)(C)c3ccccc32)CC1.

What is the InChIKey of 3-cyclohexyl-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-1-methylurea?

The InChIKey is VPVDIBVRGZTFGS-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H44N4O3/c1-33(2)27-16-10-11-17-28(27)37(31(33)39)26-20-22-36(23-21-26)30(38)29(19-18-24-12-6-4-7-13-24)35(3)32(40)34-25-14-8-5-9-15-25/h4,6-7,10-13,16-17,25-26,29H,5,8-9,14-15,18-23H2,1-3H3,(H,34,40)/t29-/m0/s1.

What are the key properties of 3-cyclohexyl-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-1-methylurea?

3-cyclohexyl-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-1-methylurea has a molecular weight of 544.74 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-1-methylurea is sourced from PubChem (CID 58562043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).