2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate

C31H60N4O4S2 — CID 158321725

About 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate

2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate (PubChem CID 158321725) has the molecular formula C31H60N4O4S2 and a molecular weight of 616.98 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate
• PubChem CID: 158321725
• Molecular Formula: C31H60N4O4S2
• Molecular Weight: 616.98 g/mol
• Exact Mass: 616.41
• IUPAC Name: 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate
• SMILES: CSCCCNC(=O)CC1(CN)CCCCC1.CSCCCNC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1
• InChI: InChI=1S/C18H34N2O3S.C13H26N2OS/c1-17(2,3)23-16(22)20-14-18(9-6-5-7-10-18)13-15(21)19-11-8-12-24-4;1-17-9-5-8-15-12(16)10-13(11-14)6-3-2-4-7-13/h5-14H2,1-4H3,(H,19,21)(H,20,22);2-11,14H2,1H3,(H,15,16)
• InChIKey: GOXVREFPUSJYGP-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 122.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.98
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate?

The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate (CID 158321725) is 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate?

The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate is CSCCCNC(=O)CC1(CN)CCCCC1.CSCCCNC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1.

What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate?

The InChIKey is GOXVREFPUSJYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3S.C13H26N2OS/c1-17(2,3)23-16(22)20-14-18(9-6-5-7-10-18)13-15(21)19-11-8-12-24-4;1-17-9-5-8-15-12(16)10-13(11-14)6-3-2-4-7-13/h5-14H2,1-4H3,(H,19,21)(H,20,22);2-11,14H2,1H3,(H,15,16).

What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate?

2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate has a molecular weight of 616.98 g/mol, XLogP of 5.88, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 158321725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).