3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea

C32H44N4O4S — CID 513797

IUPAC3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea
SMILESCC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C32H44N4O4S/c1-26(2)20-22-36(41(39,40)31-18-16-29(33)17-19-31)30(25-37)15-9-10-21-34-32(38)35(23-27-11-5-3-6-12-27)24-28-13-7-4-8-14-28/h3-8,11-14,16-19,26,30,37H,9-10,15,20-25,33H2,1-2H3,(H,34,38)/t30-/m0/s1
InChIKeyAYQCDKQNMGJQDP-PMERELPUSA-N
MW580.80 g/mol
LogP5.25
Rot. Bonds16

About 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea (PubChem CID 513797) has the molecular formula C32H44N4O4S and a molecular weight of 580.80 g/mol. Its IUPAC name is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea.

Molecular Properties

Compound Name3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea
PubChem CID513797
Molecular FormulaC32H44N4O4S
Molecular Weight580.80 g/mol
Exact Mass580.31
IUPAC Name3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea
SMILESCC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C32H44N4O4S/c1-26(2)20-22-36(41(39,40)31-18-16-29(33)17-19-31)30(25-37)15-9-10-21-34-32(38)35(23-27-11-5-3-6-12-27)24-28-13-7-4-8-14-28/h3-8,11-14,16-19,26,30,37H,9-10,15,20-25,33H2,1-2H3,(H,34,38)/t30-/m0/s1
InChIKeyAYQCDKQNMGJQDP-PMERELPUSA-N
XLogP5.25
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.80
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-dibenzylurea?
The IUPAC name of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea (CID 513797) is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea.
What is the SMILES notation for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea?
The canonical SMILES for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea is CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea?
The InChIKey is AYQCDKQNMGJQDP-PMERELPUSA-N. The full InChI is InChI=1S/C32H44N4O4S/c1-26(2)20-22-36(41(39,40)31-18-16-29(33)17-19-31)30(25-37)15-9-10-21-34-32(38)35(23-27-11-5-3-6-12-27)24-28-13-7-4-8-14-28/h3-8,11-14,16-19,26,30,37H,9-10,15,20-25,33H2,1-2H3,(H,34,38)/t30-/m0/s1.
What are the key properties of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea?
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea has a molecular weight of 580.80 g/mol, XLogP of 5.25, 16 rotatable bonds, 3 hydrogen bond donors, and 5 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-dibenzylurea is sourced from PubChem (CID 513797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).