3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea

C35H48N4O8S — CID 3010467

IUPAC3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1OC
InChIInChI=1S/C35H48N4O8S/c1-25(2)16-18-39(48(42,43)30-12-10-28(36)11-13-30)29(23-40)7-5-6-17-37-35(41)38(21-26-8-14-31(44-3)33(19-26)45-4)22-27-9-15-32-34(20-27)47-24-46-32/h8-15,19-20,25,29,40H,5-7,16-18,21-24,36H2,1-4H3,(H,37,41)/t29-/m0/s1
InChIKeyRDXCKRVQYQGLCC-LJAQVGFWSA-N
MW684.86 g/mol
LogP4.99
Rot. Bonds18

About 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea (PubChem CID 3010467) has the molecular formula C35H48N4O8S and a molecular weight of 684.86 g/mol. Its IUPAC name is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea
PubChem CID3010467
Molecular FormulaC35H48N4O8S
Molecular Weight684.86 g/mol
Exact Mass684.32
IUPAC Name3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1OC
InChIInChI=1S/C35H48N4O8S/c1-25(2)16-18-39(48(42,43)30-12-10-28(36)11-13-30)29(23-40)7-5-6-17-37-35(41)38(21-26-8-14-31(44-3)33(19-26)45-4)22-27-9-15-32-34(20-27)47-24-46-32/h8-15,19-20,25,29,40H,5-7,16-18,21-24,36H2,1-4H3,(H,37,41)/t29-/m0/s1
InChIKeyRDXCKRVQYQGLCC-LJAQVGFWSA-N
XLogP4.99
TPSA152.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.86
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea?
The IUPAC name of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea (CID 3010467) is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea.
What is the SMILES notation for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea?
The canonical SMILES for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea is COc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1OC.
What is the InChIKey of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea?
The InChIKey is RDXCKRVQYQGLCC-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H48N4O8S/c1-25(2)16-18-39(48(42,43)30-12-10-28(36)11-13-30)29(23-40)7-5-6-17-37-35(41)38(21-26-8-14-31(44-3)33(19-26)45-4)22-27-9-15-32-34(20-27)47-24-46-32/h8-15,19-20,25,29,40H,5-7,16-18,21-24,36H2,1-4H3,(H,37,41)/t29-/m0/s1.
What are the key properties of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea?
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea has a molecular weight of 684.86 g/mol, XLogP of 4.99, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 3010467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).