sodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate

C26H36N3NaO6S — CID 23667960

IUPACsodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate
SMILESCOc1ccccc1CCC(=O)NCCCC[C@@H](C(=O)[O-])N(CC(C)C)S(=O)(=O)c1ccc(N)cc1.[Na+]
InChIInChI=1S/C26H37N3O6S.Na/c1-19(2)18-29(36(33,34)22-14-12-21(27)13-15-22)23(26(31)32)9-6-7-17-28-25(30)16-11-20-8-4-5-10-24(20)35-3;/h4-5,8,10,12-15,19,23H,6-7,9,11,16-18,27H2,1-3H3,(H,28,30)(H,31,32);/q;+1/p-1/t23-;/m0./s1
InChIKeyPUWRPSZSEHNWHP-BQAIUKQQSA-M
MW541.65 g/mol
LogP-1.03
Rot. Bonds15

About sodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate

sodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate (PubChem CID 23667960) has the molecular formula C26H36N3NaO6S and a molecular weight of 541.65 g/mol. Its IUPAC name is sodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate.

Molecular Properties

Compound Namesodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate
PubChem CID23667960
Molecular FormulaC26H36N3NaO6S
Molecular Weight541.65 g/mol
Exact Mass541.22
IUPAC Namesodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate
SMILESCOc1ccccc1CCC(=O)NCCCC[C@@H](C(=O)[O-])N(CC(C)C)S(=O)(=O)c1ccc(N)cc1.[Na+]
InChIInChI=1S/C26H37N3O6S.Na/c1-19(2)18-29(36(33,34)22-14-12-21(27)13-15-22)23(26(31)32)9-6-7-17-28-25(30)16-11-20-8-4-5-10-24(20)35-3;/h4-5,8,10,12-15,19,23H,6-7,9,11,16-18,27H2,1-3H3,(H,28,30)(H,31,32);/q;+1/p-1/t23-;/m0./s1
InChIKeyPUWRPSZSEHNWHP-BQAIUKQQSA-M
XLogP-1.03
TPSA141.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid
CID 10145077
N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-(2,4-dimethoxyphenyl)propanamide;formaldehyde
CID 142084708
cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
CID 23680338
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
(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid
CID 58624308
sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
CID 23680333
N-[2-(2-methoxyphenyl)ethyl]-4-methylpentanamide
CID 78779677
N-(4-hydroxybutyl)-3-(2-methoxyphenyl)propanamide
CID 106843312
[4-[[1-hydroxy-6-(3-naphthalen-1-ylpropanoylamino)hexan-2-yl]-(2-methylpropyl)sulfamoyl]phenyl] carbamate
CID 18009094
cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate
CID 23664282
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid
CID 508578

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate?
The IUPAC name of sodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate (CID 23667960) is sodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate.
What is the SMILES notation for sodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate?
The canonical SMILES for sodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate is COc1ccccc1CCC(=O)NCCCC[C@@H](C(=O)[O-])N(CC(C)C)S(=O)(=O)c1ccc(N)cc1.[Na+].
What is the InChIKey of sodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate?
The InChIKey is PUWRPSZSEHNWHP-BQAIUKQQSA-M. The full InChI is InChI=1S/C26H37N3O6S.Na/c1-19(2)18-29(36(33,34)22-14-12-21(27)13-15-22)23(26(31)32)9-6-7-17-28-25(30)16-11-20-8-4-5-10-24(20)35-3;/h4-5,8,10,12-15,19,23H,6-7,9,11,16-18,27H2,1-3H3,(H,28,30)(H,31,32);/q;+1/p-1/t23-;/m0./s1.
What are the key properties of sodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate?
sodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate has a molecular weight of 541.65 g/mol, XLogP of -1.03, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate is sourced from PubChem (CID 23667960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).