1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea

C33H51ClN6O3 — CID 91265774

About 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea

1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea (PubChem CID 91265774) has the molecular formula C33H51ClN6O3 and a molecular weight of 615.26 g/mol. Its IUPAC name is 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea.

Molecular Properties

• Compound Name: 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
• PubChem CID: 91265774
• Molecular Formula: C33H51ClN6O3
• Molecular Weight: 615.26 g/mol
• Exact Mass: 614.37
• IUPAC Name: 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
• SMILES: CN(C)C(=O)N(C1CCCCC1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC2CCN(C(=O)N3CCCC3)CC2)CC1
• InChI: InChI=1S/C33H51ClN6O3/c1-36(2)32(42)40(28-8-4-3-5-9-28)29-16-22-37(23-17-29)31(41)30(24-25-10-12-26(34)13-11-25)35-27-14-20-39(21-15-27)33(43)38-18-6-7-19-38/h10-13,27-30,35H,3-9,14-24H2,1-2H3/t30-/m0/s1
• InChIKey: HBCOMPITTPORAW-PMERELPUSA-N
• XLogP: 4.83
• TPSA: 79.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.26
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?

The IUPAC name of 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea (CID 91265774) is 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea.

What is the SMILES notation for 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?

The canonical SMILES for 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea is CN(C)C(=O)N(C1CCCCC1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC2CCN(C(=O)N3CCCC3)CC2)CC1.

What is the InChIKey of 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?

The InChIKey is HBCOMPITTPORAW-PMERELPUSA-N. The full InChI is InChI=1S/C33H51ClN6O3/c1-36(2)32(42)40(28-8-4-3-5-9-28)29-16-22-37(23-17-29)31(41)30(24-25-10-12-26(34)13-11-25)35-27-14-20-39(21-15-27)33(43)38-18-6-7-19-38/h10-13,27-30,35H,3-9,14-24H2,1-2H3/t30-/m0/s1.

What are the key properties of 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?

1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea has a molecular weight of 615.26 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea is sourced from PubChem (CID 91265774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).