methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate

C25H26N6O6S — CID 21353388

IUPACmethyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate
SMILESCOC(=O)CN(CN1N=NN(C)C1S)C(=O)Oc1cc(C(=O)Nc2ccccc2C)c(O)c2ccccc12
InChIInChI=1S/C25H26N6O6S/c1-15-8-4-7-11-19(15)26-23(34)18-12-20(16-9-5-6-10-17(16)22(18)33)37-25(35)30(13-21(32)36-3)14-31-24(38)29(2)27-28-31/h4-12,24,33,38H,13-14H2,1-3H3,(H,26,34)
InChIKeyGSRANXSMKRPHDT-UHFFFAOYSA-N
MW538.59 g/mol
LogP3.78
Rot. Bonds7

About methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate

methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate (PubChem CID 21353388) has the molecular formula C25H26N6O6S and a molecular weight of 538.59 g/mol. Its IUPAC name is methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate
PubChem CID21353388
Molecular FormulaC25H26N6O6S
Molecular Weight538.59 g/mol
Exact Mass538.16
IUPAC Namemethyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate
SMILESCOC(=O)CN(CN1N=NN(C)C1S)C(=O)Oc1cc(C(=O)Nc2ccccc2C)c(O)c2ccccc12
InChIInChI=1S/C25H26N6O6S/c1-15-8-4-7-11-19(15)26-23(34)18-12-20(16-9-5-6-10-17(16)22(18)33)37-25(35)30(13-21(32)36-3)14-31-24(38)29(2)27-28-31/h4-12,24,33,38H,13-14H2,1-3H3,(H,26,34)
InChIKeyGSRANXSMKRPHDT-UHFFFAOYSA-N
XLogP3.78
TPSA136.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate with MolForge

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Related Compounds

[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] N-propan-2-ylcarbamate
CID 59938515
1-hydroxy-4-methyl-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 20719420
[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] 2-[benzotriazole-1-carbonyl(methyl)amino]benzoate
CID 21053732
2-amino-4,5-dimethoxy-N-(2-methylphenyl)benzamide
CID 14127147
3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid
CID 23556561
1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 59899928
3-hydroxy-N-(2-methoxyphenyl)-4-methylnaphthalene-2-carboxamide
CID 59945088
2,5-dimethyl-N-(2-methylphenyl)benzamide
CID 925354
6-(furan-2-ylmethylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 109367982
4-amino-3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;3-amino-4-methoxybenzamide
CID 145216667
1,2,5-trimethyl-N-(2-methylphenyl)pyrrole-3-carboxamide
CID 9182741
1-hydroxy-4-[2-[2-[2-(4-methoxyphenyl)-5-oxopyrazolidin-1-yl]-2-oxoethyl]-4-nitrophenoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 59899931

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate?
The IUPAC name of methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate (CID 21353388) is methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate is COC(=O)CN(CN1N=NN(C)C1S)C(=O)Oc1cc(C(=O)Nc2ccccc2C)c(O)c2ccccc12.
What is the InChIKey of methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate?
The InChIKey is GSRANXSMKRPHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O6S/c1-15-8-4-7-11-19(15)26-23(34)18-12-20(16-9-5-6-10-17(16)22(18)33)37-25(35)30(13-21(32)36-3)14-31-24(38)29(2)27-28-31/h4-12,24,33,38H,13-14H2,1-3H3,(H,26,34).
What are the key properties of methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate?
methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate has a molecular weight of 538.59 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate is sourced from PubChem (CID 21353388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).