5-(aminomethyl)-2-methyl-6-(propan-2-ylamino)hexan-3-one;methane;2-methyl-1-[2-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-5-[(propan-2-ylamino)methyl]-6-sulfanylhexan-3-one

C37H78N4O3S — CID 161052060

IUPAC5-(aminomethyl)-2-methyl-6-(propan-2-ylamino)hexan-3-one;methane;2-methyl-1-[2-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-5-[(propan-2-ylamino)methyl]-6-sulfanylhexan-3-one
SMILESC.CC(C)NCC(CN)CC(=O)C(C)C.CC(C)NCC(CS)CC(=O)C(C)C.CC(C)NCC1CCCCC1C(=O)C(C)C
InChIInChI=1S/C14H27NO.C11H24N2O.C11H23NOS.CH4/c1-10(2)14(16)13-8-6-5-7-12(13)9-15-11(3)4;1-8(2)11(14)5-10(6-12)7-13-9(3)4;1-8(2)11(13)5-10(7-14)6-12-9(3)4;/h10-13,15H,5-9H2,1-4H3;8-10,13H,5-7,12H2,1-4H3;8-10,12,14H,5-7H2,1-4H3;1H4
InChIKeyUCGPNYAOOIYPQA-UHFFFAOYSA-N
MW659.12 g/mol
LogP6.97
Rot. Bonds19

About 5-(aminomethyl)-2-methyl-6-(propan-2-ylamino)hexan-3-one;methane;2-methyl-1-[2-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-5-[(propan-2-ylamino)methyl]-6-sulfanylhexan-3-one

5-(aminomethyl)-2-methyl-6-(propan-2-ylamino)hexan-3-one;methane;2-methyl-1-[2-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-5-[(propan-2-ylamino)methyl]-6-sulfanylhexan-3-one (PubChem CID 161052060) has the molecular formula C37H78N4O3S and a molecular weight of 659.12 g/mol. Its IUPAC name is 5-(aminomethyl)-2-methyl-6-(propan-2-ylamino)hexan-3-one;methane;2-methyl-1-[2-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-5-[(propan-2-ylamino)methyl]-6-sulfanylhexan-3-one.

Molecular Properties

Compound Name5-(aminomethyl)-2-methyl-6-(propan-2-ylamino)hexan-3-one;methane;2-methyl-1-[2-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-5-[(propan-2-ylamino)methyl]-6-sulfanylhexan-3-one
PubChem CID161052060
Molecular FormulaC37H78N4O3S
Molecular Weight659.12 g/mol
Exact Mass658.58
IUPAC Name5-(aminomethyl)-2-methyl-6-(propan-2-ylamino)hexan-3-one;methane;2-methyl-1-[2-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-5-[(propan-2-ylamino)methyl]-6-sulfanylhexan-3-one
SMILESC.CC(C)NCC(CN)CC(=O)C(C)C.CC(C)NCC(CS)CC(=O)C(C)C.CC(C)NCC1CCCCC1C(=O)C(C)C
InChIInChI=1S/C14H27NO.C11H24N2O.C11H23NOS.CH4/c1-10(2)14(16)13-8-6-5-7-12(13)9-15-11(3)4;1-8(2)11(14)5-10(6-12)7-13-9(3)4;1-8(2)11(13)5-10(7-14)6-12-9(3)4;/h10-13,15H,5-9H2,1-4H3;8-10,13H,5-7,12H2,1-4H3;8-10,12,14H,5-7H2,1-4H3;1H4
InChIKeyUCGPNYAOOIYPQA-UHFFFAOYSA-N
XLogP6.97
TPSA113.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.12
LogP ≤ 56.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-methyl-6-(propan-2-ylamino)hexan-3-one;methane;2-methyl-1-[2-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-5-[(propan-2-ylamino)methyl]-6-sulfanylhexan-3-one?
The IUPAC name of 5-(aminomethyl)-2-methyl-6-(propan-2-ylamino)hexan-3-one;methane;2-methyl-1-[2-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-5-[(propan-2-ylamino)methyl]-6-sulfanylhexan-3-one (CID 161052060) is 5-(aminomethyl)-2-methyl-6-(propan-2-ylamino)hexan-3-one;methane;2-methyl-1-[2-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-5-[(propan-2-ylamino)methyl]-6-sulfanylhexan-3-one.
What is the SMILES notation for 5-(aminomethyl)-2-methyl-6-(propan-2-ylamino)hexan-3-one;methane;2-methyl-1-[2-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-5-[(propan-2-ylamino)methyl]-6-sulfanylhexan-3-one?
The canonical SMILES for 5-(aminomethyl)-2-methyl-6-(propan-2-ylamino)hexan-3-one;methane;2-methyl-1-[2-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-5-[(propan-2-ylamino)methyl]-6-sulfanylhexan-3-one is C.CC(C)NCC(CN)CC(=O)C(C)C.CC(C)NCC(CS)CC(=O)C(C)C.CC(C)NCC1CCCCC1C(=O)C(C)C.
What is the InChIKey of 5-(aminomethyl)-2-methyl-6-(propan-2-ylamino)hexan-3-one;methane;2-methyl-1-[2-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-5-[(propan-2-ylamino)methyl]-6-sulfanylhexan-3-one?
The InChIKey is UCGPNYAOOIYPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO.C11H24N2O.C11H23NOS.CH4/c1-10(2)14(16)13-8-6-5-7-12(13)9-15-11(3)4;1-8(2)11(14)5-10(6-12)7-13-9(3)4;1-8(2)11(13)5-10(7-14)6-12-9(3)4;/h10-13,15H,5-9H2,1-4H3;8-10,13H,5-7,12H2,1-4H3;8-10,12,14H,5-7H2,1-4H3;1H4.
What are the key properties of 5-(aminomethyl)-2-methyl-6-(propan-2-ylamino)hexan-3-one;methane;2-methyl-1-[2-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-5-[(propan-2-ylamino)methyl]-6-sulfanylhexan-3-one?
5-(aminomethyl)-2-methyl-6-(propan-2-ylamino)hexan-3-one;methane;2-methyl-1-[2-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-5-[(propan-2-ylamino)methyl]-6-sulfanylhexan-3-one has a molecular weight of 659.12 g/mol, XLogP of 6.97, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-methyl-6-(propan-2-ylamino)hexan-3-one;methane;2-methyl-1-[2-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-5-[(propan-2-ylamino)methyl]-6-sulfanylhexan-3-one is sourced from PubChem (CID 161052060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).