4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide

C26H36N4O5S — CID 66741760

IUPAC4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide
SMILESCCCCc1ccc(C(=O)N[C@@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)NCCC(C)C)cc1
InChIInChI=1S/C26H36N4O5S/c1-4-5-6-19-7-9-21(10-8-19)25(32)30-23(26(33)28-16-15-18(2)3)17-29-24(31)20-11-13-22(14-12-20)36(27,34)35/h7-14,18,23H,4-6,15-17H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)(H2,27,34,35)/t23-/m0/s1
InChIKeyTXMLIQLYXDBMLX-QHCPKHFHSA-N
MW516.66 g/mol
LogP2.37
Rot. Bonds13

About 4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide

4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide (PubChem CID 66741760) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is 4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide
PubChem CID66741760
Molecular FormulaC26H36N4O5S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC Name4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide
SMILESCCCCc1ccc(C(=O)N[C@@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)NCCC(C)C)cc1
InChIInChI=1S/C26H36N4O5S/c1-4-5-6-19-7-9-21(10-8-19)25(32)30-23(26(33)28-16-15-18(2)3)17-29-24(31)20-11-13-22(14-12-20)36(27,34)35/h7-14,18,23H,4-6,15-17H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)(H2,27,34,35)/t23-/m0/s1
InChIKeyTXMLIQLYXDBMLX-QHCPKHFHSA-N
XLogP2.37
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide with MolForge

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Related Compounds

N-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide
CID 68537822
N-(3-methylbutyl)-3-(4-sulfamoylphenyl)propanamide
CID 60651835
4-butyl-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 42919954
4-chloro-N-[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl]benzamide
CID 3915071
2-methyl-N-[3-(4-sulfamoylphenyl)propyl]propanamide
CID 60905744
4-pentoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 17371674
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747
4-butyl-N-(2-ethylhexyl)benzamide
CID 91723782
N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]oxamide
CID 108520363
N-butylbutan-1-amine;N-propyl-4-sulfamoylbenzamide
CID 68610816
5-amino-2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 104684895
4-propan-2-yloxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 4794711

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide?
The IUPAC name of 4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide (CID 66741760) is 4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide.
What is the SMILES notation for 4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide?
The canonical SMILES for 4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide is CCCCc1ccc(C(=O)N[C@@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)NCCC(C)C)cc1.
What is the InChIKey of 4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide?
The InChIKey is TXMLIQLYXDBMLX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-4-5-6-19-7-9-21(10-8-19)25(32)30-23(26(33)28-16-15-18(2)3)17-29-24(31)20-11-13-22(14-12-20)36(27,34)35/h7-14,18,23H,4-6,15-17H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)(H2,27,34,35)/t23-/m0/s1.
What are the key properties of 4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide?
4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide has a molecular weight of 516.66 g/mol, XLogP of 2.37, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide is sourced from PubChem (CID 66741760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).