(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid

C27H39N3O7S — CID 10145077

IUPAC(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid
SMILESCOc1ccc(CCC(=O)NCCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c(OC)c1
InChIInChI=1S/C27H39N3O7S/c1-19(2)18-30(38(34,35)23-13-10-21(28)11-14-23)24(27(32)33)7-5-6-16-29-26(31)15-9-20-8-12-22(36-3)17-25(20)37-4/h8,10-14,17,19,24H,5-7,9,15-16,18,28H2,1-4H3,(H,29,31)(H,32,33)/t24-/m0/s1
InChIKeyHLNYGPUJDOAPJI-DEOSSOPVSA-N
MW549.69 g/mol
LogP3.31
Rot. Bonds16

About (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid

(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid (PubChem CID 10145077) has the molecular formula C27H39N3O7S and a molecular weight of 549.69 g/mol. Its IUPAC name is (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid
PubChem CID10145077
Molecular FormulaC27H39N3O7S
Molecular Weight549.69 g/mol
Exact Mass549.25
IUPAC Name(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid
SMILESCOc1ccc(CCC(=O)NCCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c(OC)c1
InChIInChI=1S/C27H39N3O7S/c1-19(2)18-30(38(34,35)23-13-10-21(28)11-14-23)24(27(32)33)7-5-6-16-29-26(31)15-9-20-8-12-22(36-3)17-25(20)37-4/h8,10-14,17,19,24H,5-7,9,15-16,18,28H2,1-4H3,(H,29,31)(H,32,33)/t24-/m0/s1
InChIKeyHLNYGPUJDOAPJI-DEOSSOPVSA-N
XLogP3.31
TPSA148.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.69
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid with MolForge

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Related Compounds

N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-(2,4-dimethoxyphenyl)propanamide;formaldehyde
CID 142084708
sodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate
CID 23667960
(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid
CID 58624308
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid
CID 508578
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid
CID 513412
potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate
CID 23676901
cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate
CID 23664201
N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide
CID 110607051
[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid
CID 18009071
[4-[[1-hydroxy-6-(3-naphthalen-1-ylpropanoylamino)hexan-2-yl]-(2-methylpropyl)sulfamoyl]phenyl] carbamate
CID 18009094
cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
CID 23680338
[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid
CID 18009099

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid (CID 10145077) is (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid is COc1ccc(CCC(=O)NCCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c(OC)c1.
What is the InChIKey of (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid?
The InChIKey is HLNYGPUJDOAPJI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H39N3O7S/c1-19(2)18-30(38(34,35)23-13-10-21(28)11-14-23)24(27(32)33)7-5-6-16-29-26(31)15-9-20-8-12-22(36-3)17-25(20)37-4/h8,10-14,17,19,24H,5-7,9,15-16,18,28H2,1-4H3,(H,29,31)(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid?
(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid has a molecular weight of 549.69 g/mol, XLogP of 3.31, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid is sourced from PubChem (CID 10145077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).