3-[1-amino-3-[[1-[2-[2-carboxyethyl(formyl)amino]ethoxy]-5,7-dimethyl-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]methylimino]but-1-en-2-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid

C47H53N7O7S — CID 174004589

IUPAC3-[1-amino-3-[[1-[2-[2-carboxyethyl(formyl)amino]ethoxy]-5,7-dimethyl-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]methylimino]but-1-en-2-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid
SMILESC/C(=N\CC12CC3(OCCN(C=O)CCC(=O)O)CC4(C)CC(C)(C1)C2(C4)C3)C(=CN)c1ccc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)nc1C(=O)O
InChIInChI=1S/C47H53N7O7S/c1-29(49-27-45-24-44(3)21-43(2)22-46(25-45,26-47(44,45)23-43)61-18-17-53(28-55)16-14-38(56)57)33(20-48)32-12-13-34(50-39(32)40(58)59)31-11-10-30-7-6-15-54(36(30)19-31)42(60)52-41-51-35-8-4-5-9-37(35)62-41/h4-5,8-13,19-20,28H,6-7,14-18,21-27,48H2,1-3H3,(H,56,57)(H,58,59)(H,51,52,60)/b33-20?,49-29+
InChIKeyLIFSNGGTVQLJBQ-KOVJYORFSA-N
MW860.05 g/mol
LogP7.87
Rot. Bonds15

About 3-[1-amino-3-[[1-[2-[2-carboxyethyl(formyl)amino]ethoxy]-5,7-dimethyl-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]methylimino]but-1-en-2-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid

3-[1-amino-3-[[1-[2-[2-carboxyethyl(formyl)amino]ethoxy]-5,7-dimethyl-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]methylimino]but-1-en-2-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid (PubChem CID 174004589) has the molecular formula C47H53N7O7S and a molecular weight of 860.05 g/mol. Its IUPAC name is 3-[1-amino-3-[[1-[2-[2-carboxyethyl(formyl)amino]ethoxy]-5,7-dimethyl-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]methylimino]but-1-en-2-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-amino-3-[[1-[2-[2-carboxyethyl(formyl)amino]ethoxy]-5,7-dimethyl-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]methylimino]but-1-en-2-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid
PubChem CID174004589
Molecular FormulaC47H53N7O7S
Molecular Weight860.05 g/mol
Exact Mass859.37
IUPAC Name3-[1-amino-3-[[1-[2-[2-carboxyethyl(formyl)amino]ethoxy]-5,7-dimethyl-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]methylimino]but-1-en-2-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid
SMILESC/C(=N\CC12CC3(OCCN(C=O)CCC(=O)O)CC4(C)CC(C)(C1)C2(C4)C3)C(=CN)c1ccc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)nc1C(=O)O
InChIInChI=1S/C47H53N7O7S/c1-29(49-27-45-24-44(3)21-43(2)22-46(25-45,26-47(44,45)23-43)61-18-17-53(28-55)16-14-38(56)57)33(20-48)32-12-13-34(50-39(32)40(58)59)31-11-10-30-7-6-15-54(36(30)19-31)42(60)52-41-51-35-8-4-5-9-37(35)62-41/h4-5,8-13,19-20,28H,6-7,14-18,21-27,48H2,1-3H3,(H,56,57)(H,58,59)(H,51,52,60)/b33-20?,49-29+
InChIKeyLIFSNGGTVQLJBQ-KOVJYORFSA-N
XLogP7.87
TPSA200.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.05
LogP ≤ 57.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[1-amino-3-[[1-[2-[2-carboxyethyl(formyl)amino]ethoxy]-5,7-dimethyl-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]methylimino]but-1-en-2-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-amino-3-[[1-[2-[2-carboxyethyl(formyl)amino]ethoxy]-5,7-dimethyl-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]methylimino]but-1-en-2-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[1-amino-3-[[1-[2-[2-carboxyethyl(formyl)amino]ethoxy]-5,7-dimethyl-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]methylimino]but-1-en-2-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid (CID 174004589) is 3-[1-amino-3-[[1-[2-[2-carboxyethyl(formyl)amino]ethoxy]-5,7-dimethyl-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]methylimino]but-1-en-2-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[1-amino-3-[[1-[2-[2-carboxyethyl(formyl)amino]ethoxy]-5,7-dimethyl-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]methylimino]but-1-en-2-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[1-amino-3-[[1-[2-[2-carboxyethyl(formyl)amino]ethoxy]-5,7-dimethyl-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]methylimino]but-1-en-2-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid is C/C(=N\CC12CC3(OCCN(C=O)CCC(=O)O)CC4(C)CC(C)(C1)C2(C4)C3)C(=CN)c1ccc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)nc1C(=O)O.
What is the InChIKey of 3-[1-amino-3-[[1-[2-[2-carboxyethyl(formyl)amino]ethoxy]-5,7-dimethyl-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]methylimino]but-1-en-2-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid?
The InChIKey is LIFSNGGTVQLJBQ-KOVJYORFSA-N. The full InChI is InChI=1S/C47H53N7O7S/c1-29(49-27-45-24-44(3)21-43(2)22-46(25-45,26-47(44,45)23-43)61-18-17-53(28-55)16-14-38(56)57)33(20-48)32-12-13-34(50-39(32)40(58)59)31-11-10-30-7-6-15-54(36(30)19-31)42(60)52-41-51-35-8-4-5-9-37(35)62-41/h4-5,8-13,19-20,28H,6-7,14-18,21-27,48H2,1-3H3,(H,56,57)(H,58,59)(H,51,52,60)/b33-20?,49-29+.
What are the key properties of 3-[1-amino-3-[[1-[2-[2-carboxyethyl(formyl)amino]ethoxy]-5,7-dimethyl-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]methylimino]but-1-en-2-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid?
3-[1-amino-3-[[1-[2-[2-carboxyethyl(formyl)amino]ethoxy]-5,7-dimethyl-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]methylimino]but-1-en-2-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid has a molecular weight of 860.05 g/mol, XLogP of 7.87, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-amino-3-[[1-[2-[2-carboxyethyl(formyl)amino]ethoxy]-5,7-dimethyl-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]methylimino]but-1-en-2-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 174004589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).