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

C31H60N4O4S2 — CID 158321725

IUPAC2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate
SMILESCSCCCNC(=O)CC1(CN)CCCCC1.CSCCCNC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1
InChIInChI=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)
InChIKeyGOXVREFPUSJYGP-UHFFFAOYSA-N
MW616.98 g/mol
LogP5.88
Rot. Bonds15

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 Name2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate
PubChem CID158321725
Molecular FormulaC31H60N4O4S2
Molecular Weight616.98 g/mol
Exact Mass616.41
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate
SMILESCSCCCNC(=O)CC1(CN)CCCCC1.CSCCCNC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1
InChIInChI=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)
InChIKeyGOXVREFPUSJYGP-UHFFFAOYSA-N
XLogP5.88
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.98
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).