5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid

C35H43N7O15S3 — CID 101096374

IUPAC5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)CCN(CC(=O)O)CC(=O)NCCSSc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C35H43N7O15S3/c43-30(37-10-9-36-27-5-1-4-25-24(27)3-2-6-29(25)60(55,56)57)18-40(21-33(47)48)14-12-39(20-32(45)46)13-15-41(22-34(49)50)19-31(44)38-11-16-58-59-23-7-8-28(42(53)54)26(17-23)35(51)52/h1-8,17,36H,9-16,18-22H2,(H,37,43)(H,38,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,55,56,57)
InChIKeyKOZULSIUXIPVDX-UHFFFAOYSA-N
MW897.96 g/mol
LogP0.94
Rot. Bonds28

About 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid

5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid (PubChem CID 101096374) has the molecular formula C35H43N7O15S3 and a molecular weight of 897.96 g/mol. Its IUPAC name is 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid
PubChem CID101096374
Molecular FormulaC35H43N7O15S3
Molecular Weight897.96 g/mol
Exact Mass897.20
IUPAC Name5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)CCN(CC(=O)O)CC(=O)NCCSSc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C35H43N7O15S3/c43-30(37-10-9-36-27-5-1-4-25-24(27)3-2-6-29(25)60(55,56)57)18-40(21-33(47)48)14-12-39(20-32(45)46)13-15-41(22-34(49)50)19-31(44)38-11-16-58-59-23-7-8-28(42(53)54)26(17-23)35(51)52/h1-8,17,36H,9-16,18-22H2,(H,37,43)(H,38,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,55,56,57)
InChIKeyKOZULSIUXIPVDX-UHFFFAOYSA-N
XLogP0.94
TPSA326.66 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.96
LogP ≤ 50.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid?
The IUPAC name of 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid (CID 101096374) is 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid?
The canonical SMILES for 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)CCN(CC(=O)O)CC(=O)NCCSSc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid?
The InChIKey is KOZULSIUXIPVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O15S3/c43-30(37-10-9-36-27-5-1-4-25-24(27)3-2-6-29(25)60(55,56)57)18-40(21-33(47)48)14-12-39(20-32(45)46)13-15-41(22-34(49)50)19-31(44)38-11-16-58-59-23-7-8-28(42(53)54)26(17-23)35(51)52/h1-8,17,36H,9-16,18-22H2,(H,37,43)(H,38,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,55,56,57).
What are the key properties of 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid?
5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid has a molecular weight of 897.96 g/mol, XLogP of 0.94, 28 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid is sourced from PubChem (CID 101096374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).