(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide

C24H39N3O2S — CID 143017001

IUPAC(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide
SMILESC=S(C)N(C)c1cccc(COCC2CCC([C@H](N)C(=O)N(C)C3CCC3)CC2)c1
InChIInChI=1S/C24H39N3O2S/c1-26(21-8-6-9-21)24(28)23(25)20-13-11-18(12-14-20)16-29-17-19-7-5-10-22(15-19)27(2)30(3)4/h5,7,10,15,18,20-21,23H,3,6,8-9,11-14,16-17,25H2,1-2,4H3/t18?,20?,23-,30?/m0/s1
InChIKeyVXMHBOUFWFLGAR-BIXWPEFJSA-N
MW433.66 g/mol
LogP4.03
Rot. Bonds9

About (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide

(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide (PubChem CID 143017001) has the molecular formula C24H39N3O2S and a molecular weight of 433.66 g/mol. Its IUPAC name is (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide
PubChem CID143017001
Molecular FormulaC24H39N3O2S
Molecular Weight433.66 g/mol
Exact Mass433.28
IUPAC Name(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide
SMILESC=S(C)N(C)c1cccc(COCC2CCC([C@H](N)C(=O)N(C)C3CCC3)CC2)c1
InChIInChI=1S/C24H39N3O2S/c1-26(21-8-6-9-21)24(28)23(25)20-13-11-18(12-14-20)16-29-17-19-7-5-10-22(15-19)27(2)30(3)4/h5,7,10,15,18,20-21,23H,3,6,8-9,11-14,16-17,25H2,1-2,4H3/t18?,20?,23-,30?/m0/s1
InChIKeyVXMHBOUFWFLGAR-BIXWPEFJSA-N
XLogP4.03
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.66
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide
CID 70337479
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017076
2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
CID 70337044
(2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide
CID 70337746
2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid
CID 11618299
(2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
CID 70338359
2-amino-N-cyclobutyl-N-methyl-2-[4-(phenoxymethyl)cyclohexyl]acetamide
CID 70337987
(2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
CID 143017142
2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid
CID 70337986
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017162
2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
CID 70337045
N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-3-phenylmethoxypropanamide
CID 70338458

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide?
The IUPAC name of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide (CID 143017001) is (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide.
What is the SMILES notation for (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide?
The canonical SMILES for (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide is C=S(C)N(C)c1cccc(COCC2CCC([C@H](N)C(=O)N(C)C3CCC3)CC2)c1.
What is the InChIKey of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide?
The InChIKey is VXMHBOUFWFLGAR-BIXWPEFJSA-N. The full InChI is InChI=1S/C24H39N3O2S/c1-26(21-8-6-9-21)24(28)23(25)20-13-11-18(12-14-20)16-29-17-19-7-5-10-22(15-19)27(2)30(3)4/h5,7,10,15,18,20-21,23H,3,6,8-9,11-14,16-17,25H2,1-2,4H3/t18?,20?,23-,30?/m0/s1.
What are the key properties of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide?
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide has a molecular weight of 433.66 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide is sourced from PubChem (CID 143017001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).