2-[[4-[[5-(2-aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid

C34H37N5O11S2 — CID 155514454

IUPAC2-[[4-[[5-(2-aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(NC(=O)CCCC(=O)NCCN)cc3)c3ccccc23)cc1
InChIInChI=1S/C34H37N5O11S2/c1-50-24-11-15-26(16-12-24)52(48,49)39(22-34(44)45)30-18-17-29(27-5-2-3-6-28(27)30)38(21-33(42)43)51(46,47)25-13-9-23(10-14-25)37-32(41)8-4-7-31(40)36-20-19-35/h2-3,5-6,9-18H,4,7-8,19-22,35H2,1H3,(H,36,40)(H,37,41)(H,42,43)(H,44,45)
InChIKeyCRNAWNAMKHOBAI-UHFFFAOYSA-N
MW755.83 g/mol
LogP2.59
Rot. Bonds18

About 2-[[4-[[5-(2-aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid

2-[[4-[[5-(2-aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid (PubChem CID 155514454) has the molecular formula C34H37N5O11S2 and a molecular weight of 755.83 g/mol. Its IUPAC name is 2-[[4-[[5-(2-aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[5-(2-aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
PubChem CID155514454
Molecular FormulaC34H37N5O11S2
Molecular Weight755.83 g/mol
Exact Mass755.19
IUPAC Name2-[[4-[[5-(2-aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(NC(=O)CCCC(=O)NCCN)cc3)c3ccccc23)cc1
InChIInChI=1S/C34H37N5O11S2/c1-50-24-11-15-26(16-12-24)52(48,49)39(22-34(44)45)30-18-17-29(27-5-2-3-6-28(27)30)38(21-33(42)43)51(46,47)25-13-9-23(10-14-25)37-32(41)8-4-7-31(40)36-20-19-35/h2-3,5-6,9-18H,4,7-8,19-22,35H2,1H3,(H,36,40)(H,37,41)(H,42,43)(H,44,45)
InChIKeyCRNAWNAMKHOBAI-UHFFFAOYSA-N
XLogP2.59
TPSA242.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.83
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[4-[Carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 73330369
N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine
CID 77461035
2-[(4-Aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide
CID 164513524
2,2'-(Naphthalene-1,4-Diylbis(((4-Methoxyphenyl)sulfonyl)azanediyl))diacetamide
CID 91885637
Keap1-Nrf2-IN-11
CID 164517143
N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 164575886
Keap1-Nrf2-IN-1
CID 138911332
4-methoxy-N-[4-[(4-methoxyphenyl)sulfonyl-[2-oxo-2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]amino]naphthalen-1-yl]benzenesulfonamide
CID 156432223
N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-morpholin-4-yl-propanamide
CID 164513527
2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-N-naphthalen-1-ylacetamide
CID 4884051
2-[[4-[Carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 122184785
2-[[4-[Carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid
CID 122184788

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-(2-aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid?
The IUPAC name of 2-[[4-[[5-(2-aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid (CID 155514454) is 2-[[4-[[5-(2-aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[5-(2-aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[5-(2-aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(NC(=O)CCCC(=O)NCCN)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[[4-[[5-(2-aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid?
The InChIKey is CRNAWNAMKHOBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O11S2/c1-50-24-11-15-26(16-12-24)52(48,49)39(22-34(44)45)30-18-17-29(27-5-2-3-6-28(27)30)38(21-33(42)43)51(46,47)25-13-9-23(10-14-25)37-32(41)8-4-7-31(40)36-20-19-35/h2-3,5-6,9-18H,4,7-8,19-22,35H2,1H3,(H,36,40)(H,37,41)(H,42,43)(H,44,45).
What are the key properties of 2-[[4-[[5-(2-aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid?
2-[[4-[[5-(2-aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid has a molecular weight of 755.83 g/mol, XLogP of 2.59, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-(2-aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid is sourced from PubChem (CID 155514454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).