2,2-dimethylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C27H46N6O4 — CID 10118760

About 2,2-dimethylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

2,2-dimethylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10118760) has the molecular formula C27H46N6O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• PubChem CID: 10118760
• Molecular Formula: C27H46N6O4
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.36
• IUPAC Name: 2,2-dimethylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• SMILES: CN1CCC(C#N)(NC(=O)[C@H](CC2CCCCC2)/N=C(\NC(=O)OCC(C)(C)C)N2CCOCC2)CC1
• InChI: InChI=1S/C27H46N6O4/c1-26(2,3)20-37-25(35)30-24(33-14-16-36-17-15-33)29-22(18-21-8-6-5-7-9-21)23(34)31-27(19-28)10-12-32(4)13-11-27/h21-22H,5-18,20H2,1-4H3,(H,31,34)(H,29,30,35)/t22-/m0/s1
• InChIKey: KWDFOVZJLGGFEJ-QFIPXVFZSA-N
• XLogP: 2.89
• TPSA: 119.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The IUPAC name of 2,2-dimethylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10118760) is 2,2-dimethylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

What is the SMILES notation for 2,2-dimethylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The canonical SMILES for 2,2-dimethylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CN1CCC(C#N)(NC(=O)[C@H](CC2CCCCC2)/N=C(\NC(=O)OCC(C)(C)C)N2CCOCC2)CC1.

What is the InChIKey of 2,2-dimethylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The InChIKey is KWDFOVZJLGGFEJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H46N6O4/c1-26(2,3)20-37-25(35)30-24(33-14-16-36-17-15-33)29-22(18-21-8-6-5-7-9-21)23(34)31-27(19-28)10-12-32(4)13-11-27/h21-22H,5-18,20H2,1-4H3,(H,31,34)(H,29,30,35)/t22-/m0/s1.

What are the key properties of 2,2-dimethylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

2,2-dimethylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 518.70 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10118760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).