5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid

C33H39N7O13S2 — CID 101351360

IUPAC5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid
SMILESCc1cc(=O)[nH]c2cc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCSSc3ccc([N+](=O)[O-])c(C(=O)O)c3)CC(=O)O)CC(=O)O)ccc12
InChIInChI=1S/C33H39N7O13S2/c1-20-12-27(41)36-25-13-21(2-4-23(20)25)35-29(43)16-39(19-32(48)49)10-8-37(17-30(44)45)7-9-38(18-31(46)47)15-28(42)34-6-11-54-55-22-3-5-26(40(52)53)24(14-22)33(50)51/h2-5,12-14H,6-11,15-19H2,1H3,(H,34,42)(H,35,43)(H,36,41)(H,44,45)(H,46,47)(H,48,49)(H,50,51)
InChIKeyZAGOLLRNCJBEIU-UHFFFAOYSA-N
MW805.84 g/mol
LogP1.10
Rot. Bonds24

About 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid

5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid (PubChem CID 101351360) has the molecular formula C33H39N7O13S2 and a molecular weight of 805.84 g/mol. Its IUPAC name is 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid
PubChem CID101351360
Molecular FormulaC33H39N7O13S2
Molecular Weight805.84 g/mol
Exact Mass805.20
IUPAC Name5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid
SMILESCc1cc(=O)[nH]c2cc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCSSc3ccc([N+](=O)[O-])c(C(=O)O)c3)CC(=O)O)CC(=O)O)ccc12
InChIInChI=1S/C33H39N7O13S2/c1-20-12-27(41)36-25-13-21(2-4-23(20)25)35-29(43)16-39(19-32(48)49)10-8-37(17-30(44)45)7-9-38(18-31(46)47)15-28(42)34-6-11-54-55-22-3-5-26(40(52)53)24(14-22)33(50)51/h2-5,12-14H,6-11,15-19H2,1H3,(H,34,42)(H,35,43)(H,36,41)(H,44,45)(H,46,47)(H,48,49)(H,50,51)
InChIKeyZAGOLLRNCJBEIU-UHFFFAOYSA-N
XLogP1.10
TPSA293.12 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.84
LogP ≤ 51.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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'}

Analyze 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid?
The IUPAC name of 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid (CID 101351360) is 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]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-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid?
The canonical SMILES for 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid is Cc1cc(=O)[nH]c2cc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCSSc3ccc([N+](=O)[O-])c(C(=O)O)c3)CC(=O)O)CC(=O)O)ccc12.
What is the InChIKey of 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid?
The InChIKey is ZAGOLLRNCJBEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O13S2/c1-20-12-27(41)36-25-13-21(2-4-23(20)25)35-29(43)16-39(19-32(48)49)10-8-37(17-30(44)45)7-9-38(18-31(46)47)15-28(42)34-6-11-54-55-22-3-5-26(40(52)53)24(14-22)33(50)51/h2-5,12-14H,6-11,15-19H2,1H3,(H,34,42)(H,35,43)(H,36,41)(H,44,45)(H,46,47)(H,48,49)(H,50,51).
What are the key properties of 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid?
5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid has a molecular weight of 805.84 g/mol, XLogP of 1.10, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid is sourced from PubChem (CID 101351360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).