[5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-[(2,5-dimethylphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate

C29H33N5O8S — CID 67791636

IUPAC[5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-[(2,5-dimethylphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate
SMILESCCN(CC)C(=O)c1ccc(S(=O)(=O)NC(=O)c2cnc(OC(=O)NC(=O)CN)c(OCc3cc(C)ccc3C)c2)cc1
InChIInChI=1S/C29H33N5O8S/c1-5-34(6-2)28(37)20-9-11-23(12-10-20)43(39,40)33-26(36)21-14-24(41-17-22-13-18(3)7-8-19(22)4)27(31-16-21)42-29(38)32-25(35)15-30/h7-14,16H,5-6,15,17,30H2,1-4H3,(H,33,36)(H,32,35,38)
InChIKeyQTWPMIAFMGPULW-UHFFFAOYSA-N
MW611.68 g/mol
LogP2.45
Rot. Bonds11

About [5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-[(2,5-dimethylphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate

[5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-[(2,5-dimethylphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate (PubChem CID 67791636) has the molecular formula C29H33N5O8S and a molecular weight of 611.68 g/mol. Its IUPAC name is [5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-[(2,5-dimethylphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate.

Molecular Properties

Compound Name[5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-[(2,5-dimethylphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate
PubChem CID67791636
Molecular FormulaC29H33N5O8S
Molecular Weight611.68 g/mol
Exact Mass611.20
IUPAC Name[5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-[(2,5-dimethylphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate
SMILESCCN(CC)C(=O)c1ccc(S(=O)(=O)NC(=O)c2cnc(OC(=O)NC(=O)CN)c(OCc3cc(C)ccc3C)c2)cc1
InChIInChI=1S/C29H33N5O8S/c1-5-34(6-2)28(37)20-9-11-23(12-10-20)43(39,40)33-26(36)21-14-24(41-17-22-13-18(3)7-8-19(22)4)27(31-16-21)42-29(38)32-25(35)15-30/h7-14,16H,5-6,15,17,30H2,1-4H3,(H,33,36)(H,32,35,38)
InChIKeyQTWPMIAFMGPULW-UHFFFAOYSA-N
XLogP2.45
TPSA187.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.68
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-[(2,5-dimethylphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate with MolForge

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Related Compounds

2-[[5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-hydroxy-2-pyridinyl]oxycarbonylamino]acetic acid
CID 67686354
[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-phenylmethoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate
CID 67791800
pentan-3-yl 2-[[5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
CID 70274416
[5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate
CID 70212511
N,N-diethyl-4-[(2-methoxy-5-methylphenyl)sulfamoyl]benzamide
CID 47946585
4-(2-aminoethylsulfamoyl)-N,N-diethylbenzamide;hydrochloride
CID 119960282
4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide
CID 34542973
[5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70212202
[5-[[4-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70213172
methyl 5-[[4-(dibutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928498
N,N-diethyl-4-(methoxysulfamoyl)benzamide
CID 47051185
[5-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70212189

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-[(2,5-dimethylphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate?
The IUPAC name of [5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-[(2,5-dimethylphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate (CID 67791636) is [5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-[(2,5-dimethylphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate.
What is the SMILES notation for [5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-[(2,5-dimethylphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate?
The canonical SMILES for [5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-[(2,5-dimethylphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate is CCN(CC)C(=O)c1ccc(S(=O)(=O)NC(=O)c2cnc(OC(=O)NC(=O)CN)c(OCc3cc(C)ccc3C)c2)cc1.
What is the InChIKey of [5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-[(2,5-dimethylphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate?
The InChIKey is QTWPMIAFMGPULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O8S/c1-5-34(6-2)28(37)20-9-11-23(12-10-20)43(39,40)33-26(36)21-14-24(41-17-22-13-18(3)7-8-19(22)4)27(31-16-21)42-29(38)32-25(35)15-30/h7-14,16H,5-6,15,17,30H2,1-4H3,(H,33,36)(H,32,35,38).
What are the key properties of [5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-[(2,5-dimethylphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate?
[5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-[(2,5-dimethylphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate has a molecular weight of 611.68 g/mol, XLogP of 2.45, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-[(2,5-dimethylphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate is sourced from PubChem (CID 67791636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).