methyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate

C21H28N2O7S — CID 3875386

IUPACmethyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)C1=CC(NC(=O)c2ccc(SC)cc2OC)C(O)C(O)C1
InChIInChI=1S/C21H28N2O7S/c1-29-17-11-13(31-3)6-7-14(17)21(28)23-15-9-12(10-16(24)19(15)26)20(27)22-8-4-5-18(25)30-2/h6-7,9,11,15-16,19,24,26H,4-5,8,10H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyWKDREEBHQRDSQK-UHFFFAOYSA-N
MW452.53 g/mol
LogP0.64
Rot. Bonds9

About methyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate

methyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate (PubChem CID 3875386) has the molecular formula C21H28N2O7S and a molecular weight of 452.53 g/mol. Its IUPAC name is methyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate
PubChem CID3875386
Molecular FormulaC21H28N2O7S
Molecular Weight452.53 g/mol
Exact Mass452.16
IUPAC Namemethyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)C1=CC(NC(=O)c2ccc(SC)cc2OC)C(O)C(O)C1
InChIInChI=1S/C21H28N2O7S/c1-29-17-11-13(31-3)6-7-14(17)21(28)23-15-9-12(10-16(24)19(15)26)20(27)22-8-4-5-18(25)30-2/h6-7,9,11,15-16,19,24,26H,4-5,8,10H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyWKDREEBHQRDSQK-UHFFFAOYSA-N
XLogP0.64
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate with MolForge

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Related Compounds

(4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid
CID 11880099
(4S)-5-amino-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-oxopentanoate
CID 11882539
2-methoxy-4-methylsulfanyl-N-propylbenzamide
CID 2271058
2-methoxy-4-methylsulfanyl-N-(3,3,5-trimethylcyclohexyl)benzamide
CID 43926556
2-methoxy-N-[[3-[[(2-methoxy-4-methylsulfanylbenzoyl)amino]methyl]cyclohexyl]methyl]-4-methylsulfanylbenzamide
CID 3134403
(3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide
CID 162804191
2-methoxy-4-methylsulfanyl-N-propan-2-ylbenzamide
CID 669888
N-[(2-fluorophenyl)methyl]-2-methoxy-4-methylsulfanylbenzamide
CID 7924721
2-methoxy-N-[(4-methylphenyl)methyl]-4-methylsulfanylbenzamide
CID 670832
2-methoxy-N-[(2R)-1-methoxypropan-2-yl]-4-methylsulfanylbenzamide
CID 885094
methyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate
CID 113241279
N-(3,4-dimethylphenyl)-2-methoxy-4-methylsulfanylbenzamide
CID 842703

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate (CID 3875386) is methyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)C1=CC(NC(=O)c2ccc(SC)cc2OC)C(O)C(O)C1.
What is the InChIKey of methyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate?
The InChIKey is WKDREEBHQRDSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7S/c1-29-17-11-13(31-3)6-7-14(17)21(28)23-15-9-12(10-16(24)19(15)26)20(27)22-8-4-5-18(25)30-2/h6-7,9,11,15-16,19,24,26H,4-5,8,10H2,1-3H3,(H,22,27)(H,23,28).
What are the key properties of methyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate?
methyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate has a molecular weight of 452.53 g/mol, XLogP of 0.64, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate is sourced from PubChem (CID 3875386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).