(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid

C28H28N6O8S2 — CID 118753337

IUPAC(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
SMILESCOc1cc2nccc(N[C@@H](CSSC[C@H](Nc3ccnc4cc(OC)c(C(N)=O)cc34)C(=O)O)C(=O)O)c2cc1C(N)=O
InChIInChI=1S/C28H28N6O8S2/c1-41-23-9-19-13(7-15(23)25(29)35)17(3-5-31-19)33-21(27(37)38)11-43-44-12-22(28(39)40)34-18-4-6-32-20-10-24(42-2)16(26(30)36)8-14(18)20/h3-10,21-22H,11-12H2,1-2H3,(H2,29,35)(H2,30,36)(H,31,33)(H,32,34)(H,37,38)(H,39,40)/t21-,22-/m0/s1
InChIKeyWJVUBESQJDSTFC-VXKWHMMOSA-N
MW640.70 g/mol
LogP2.81
Rot. Bonds15

About (2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid

(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid (PubChem CID 118753337) has the molecular formula C28H28N6O8S2 and a molecular weight of 640.70 g/mol. Its IUPAC name is (2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
PubChem CID118753337
Molecular FormulaC28H28N6O8S2
Molecular Weight640.70 g/mol
Exact Mass640.14
IUPAC Name(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
SMILESCOc1cc2nccc(N[C@@H](CSSC[C@H](Nc3ccnc4cc(OC)c(C(N)=O)cc34)C(=O)O)C(=O)O)c2cc1C(N)=O
InChIInChI=1S/C28H28N6O8S2/c1-41-23-9-19-13(7-15(23)25(29)35)17(3-5-31-19)33-21(27(37)38)11-43-44-12-22(28(39)40)34-18-4-6-32-20-10-24(42-2)16(26(30)36)8-14(18)20/h3-10,21-22H,11-12H2,1-2H3,(H2,29,35)(H2,30,36)(H,31,33)(H,32,34)(H,37,38)(H,39,40)/t21-,22-/m0/s1
InChIKeyWJVUBESQJDSTFC-VXKWHMMOSA-N
XLogP2.81
TPSA229.08 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.70
LogP ≤ 52.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid with MolForge

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Related Compounds

2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 155543754
[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamic acid
CID 22936357
7-methoxy-4-(4-pyrazol-1-ylanilino)quinoline-6-carboxamide
CID 166521152
2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxyphenyl]acetic acid
CID 67304323
7-methoxy-4-[3-methoxy-5-(methylcarbamoyl)phenoxy]quinoline-6-carboxamide
CID 171763786
4-[4-amino-3-(fluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide
CID 89132178
4-[2-amino-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide
CID 69373218
4-(3-acetamido-5-methoxyphenoxy)-7-methoxyquinoline-6-carboxamide
CID 166095714
4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]anilino]-7-methoxyquinoline-6-carboxamide
CID 142410696
4-[4-amino-3-(trifluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide
CID 22936372
7-methoxy-4-[[5-(phenylcarbamoylamino)-1,3-thiazol-2-yl]sulfanyl]quinoline-6-carboxamide
CID 58674864
4-(3-chlorophenoxy)-7-methoxyquinoline-6-carboxamide
CID 141404312

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid (CID 118753337) is (2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid is COc1cc2nccc(N[C@@H](CSSC[C@H](Nc3ccnc4cc(OC)c(C(N)=O)cc34)C(=O)O)C(=O)O)c2cc1C(N)=O.
What is the InChIKey of (2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The InChIKey is WJVUBESQJDSTFC-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H28N6O8S2/c1-41-23-9-19-13(7-15(23)25(29)35)17(3-5-31-19)33-21(27(37)38)11-43-44-12-22(28(39)40)34-18-4-6-32-20-10-24(42-2)16(26(30)36)8-14(18)20/h3-10,21-22H,11-12H2,1-2H3,(H2,29,35)(H2,30,36)(H,31,33)(H,32,34)(H,37,38)(H,39,40)/t21-,22-/m0/s1.
What are the key properties of (2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid?
(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid has a molecular weight of 640.70 g/mol, XLogP of 2.81, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 118753337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).