benzyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate;molecular hydrogen

C29H44N6O4 — CID 158138476

About benzyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate;molecular hydrogen

benzyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate;molecular hydrogen (PubChem CID 158138476) has the molecular formula C29H44N6O4 and a molecular weight of 540.71 g/mol. Its IUPAC name is benzyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate;molecular hydrogen.

Molecular Properties

• Compound Name: benzyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate;molecular hydrogen
• PubChem CID: 158138476
• Molecular Formula: C29H44N6O4
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.34
• IUPAC Name: benzyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate;molecular hydrogen
• SMILES: CN1CCC(C#N)(NC(=O)[C@H](CC2CCCCC2)/N=C(\NC(=O)OCc2ccccc2)N2CCOCC2)CC1.[H][H]
• InChI: InChI=1S/C29H42N6O4.H2/c1-34-14-12-29(22-30,13-15-34)33-26(36)25(20-23-8-4-2-5-9-23)31-27(35-16-18-38-19-17-35)32-28(37)39-21-24-10-6-3-7-11-24;/h3,6-7,10-11,23,25H,2,4-5,8-9,12-21H2,1H3,(H,33,36)(H,31,32,37);1H/t25-;/m0./s1
• InChIKey: FTQMKAUNGXYAPT-UQIIZPHYSA-N
• XLogP: 3.29
• TPSA: 119.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	3.29
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 benzyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate;molecular hydrogen?

The IUPAC name of benzyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate;molecular hydrogen (CID 158138476) is benzyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate;molecular hydrogen.

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

The canonical SMILES for benzyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate;molecular hydrogen is CN1CCC(C#N)(NC(=O)[C@H](CC2CCCCC2)/N=C(\NC(=O)OCc2ccccc2)N2CCOCC2)CC1.[H][H].

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

The InChIKey is FTQMKAUNGXYAPT-UQIIZPHYSA-N. The full InChI is InChI=1S/C29H42N6O4.H2/c1-34-14-12-29(22-30,13-15-34)33-26(36)25(20-23-8-4-2-5-9-23)31-27(35-16-18-38-19-17-35)32-28(37)39-21-24-10-6-3-7-11-24;/h3,6-7,10-11,23,25H,2,4-5,8-9,12-21H2,1H3,(H,33,36)(H,31,32,37);1H/t25-;/m0./s1.

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

benzyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate;molecular hydrogen has a molecular weight of 540.71 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate;molecular hydrogen is sourced from PubChem (CID 158138476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).