(2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C25H29N3O5S — CID 45339901

IUPAC(2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C25H29N3O5S/c1-28(19-7-3-2-4-8-19)34(32,33)20-13-11-17(12-14-20)24(29)27-23(25(30)31)15-18-16-26-22-10-6-5-9-21(18)22/h5-6,9-14,16,19,23,26H,2-4,7-8,15H2,1H3,(H,27,29)(H,30,31)/t23-/m0/s1
InChIKeyOZJZZTSTRPPNSU-QHCPKHFHSA-N
MW483.59 g/mol
LogP3.55
Rot. Bonds8

About (2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 45339901) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is (2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID45339901
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name(2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C25H29N3O5S/c1-28(19-7-3-2-4-8-19)34(32,33)20-13-11-17(12-14-20)24(29)27-23(25(30)31)15-18-16-26-22-10-6-5-9-21(18)22/h5-6,9-14,16,19,23,26H,2-4,7-8,15H2,1H3,(H,27,29)(H,30,31)/t23-/m0/s1
InChIKeyOZJZZTSTRPPNSU-QHCPKHFHSA-N
XLogP3.55
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 27645778
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
(2R)-2-[[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 97233891
N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 26001788
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid
CID 124705255
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 110286344
N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 87849413
2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 79023880

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 45339901) is (2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is OZJZZTSTRPPNSU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-28(19-7-3-2-4-8-19)34(32,33)20-13-11-17(12-14-20)24(29)27-23(25(30)31)15-18-16-26-22-10-6-5-9-21(18)22/h5-6,9-14,16,19,23,26H,2-4,7-8,15H2,1H3,(H,27,29)(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 483.59 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 45339901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).