3-[1-amino-3-[[1,3,7,7-tetramethyl-5-[2-[[4-(methylamino)phenyl]methoxycarbonyl-(2-sulfinoethyl)amino]ethoxy]-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

C54H66N8O8S2 — CID 174004616

About 3-[1-amino-3-[[1,3,7,7-tetramethyl-5-[2-[[4-(methylamino)phenyl]methoxycarbonyl-(2-sulfinoethyl)amino]ethoxy]-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

3-[1-amino-3-[[1,3,7,7-tetramethyl-5-[2-[[4-(methylamino)phenyl]methoxycarbonyl-(2-sulfinoethyl)amino]ethoxy]-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (PubChem CID 174004616) has the molecular formula C54H66N8O8S2 and a molecular weight of 1019.30 g/mol. Its IUPAC name is 3-[1-amino-3-[[1,3,7,7-tetramethyl-5-[2-[[4-(methylamino)phenyl]methoxycarbonyl-(2-sulfinoethyl)amino]ethoxy]-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-amino-3-[[1,3,7,7-tetramethyl-5-[2-[[4-(methylamino)phenyl]methoxycarbonyl-(2-sulfinoethyl)amino]ethoxy]-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 174004616
• Molecular Formula: C54H66N8O8S2
• Molecular Weight: 1019.30 g/mol
• Exact Mass: 1018.44
• IUPAC Name: 3-[1-amino-3-[[1,3,7,7-tetramethyl-5-[2-[[4-(methylamino)phenyl]methoxycarbonyl-(2-sulfinoethyl)amino]ethoxy]-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• SMILES: CNc1ccc(COC(=O)N(CCOC23CC(C)(C)CC(C)(CC(C)(C/N=C(\C)C(=CN)c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)C2)C3)CCS(=O)O)cc1
• InChI: InChI=1S/C54H66N8O8S2/c1-35(41(26-55)39-18-19-45(59-46(39)48(64)65)62-21-20-37-10-9-11-40(42(37)27-62)47(63)60-49-58-43-12-7-8-13-44(43)71-49)57-34-53(5)31-52(4)29-51(2,3)30-54(32-52,33-53)70-24-22-61(23-25-72(67)68)50(66)69-28-36-14-16-38(56-6)17-15-36/h7-19,26,56H,20-25,27-34,55H2,1-6H3,(H,64,65)(H,67,68)(H,58,60,63)/b41-26?,57-35+
• InChIKey: MJVICOXXTUOQDB-NHMAYDOOSA-N
• XLogP: 9.64
• TPSA: 221.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.30
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-amino-3-[[1,3,7,7-tetramethyl-5-[2-[[4-(methylamino)phenyl]methoxycarbonyl-(2-sulfinoethyl)amino]ethoxy]-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[1-amino-3-[[1,3,7,7-tetramethyl-5-[2-[[4-(methylamino)phenyl]methoxycarbonyl-(2-sulfinoethyl)amino]ethoxy]-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (CID 174004616) is 3-[1-amino-3-[[1,3,7,7-tetramethyl-5-[2-[[4-(methylamino)phenyl]methoxycarbonyl-(2-sulfinoethyl)amino]ethoxy]-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[1-amino-3-[[1,3,7,7-tetramethyl-5-[2-[[4-(methylamino)phenyl]methoxycarbonyl-(2-sulfinoethyl)amino]ethoxy]-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-amino-3-[[1,3,7,7-tetramethyl-5-[2-[[4-(methylamino)phenyl]methoxycarbonyl-(2-sulfinoethyl)amino]ethoxy]-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is CNc1ccc(COC(=O)N(CCOC23CC(C)(C)CC(C)(CC(C)(C/N=C(\C)C(=CN)c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)C2)C3)CCS(=O)O)cc1.

What is the InChIKey of 3-[1-amino-3-[[1,3,7,7-tetramethyl-5-[2-[[4-(methylamino)phenyl]methoxycarbonyl-(2-sulfinoethyl)amino]ethoxy]-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The InChIKey is MJVICOXXTUOQDB-NHMAYDOOSA-N. The full InChI is InChI=1S/C54H66N8O8S2/c1-35(41(26-55)39-18-19-45(59-46(39)48(64)65)62-21-20-37-10-9-11-40(42(37)27-62)47(63)60-49-58-43-12-7-8-13-44(43)71-49)57-34-53(5)31-52(4)29-51(2,3)30-54(32-52,33-53)70-24-22-61(23-25-72(67)68)50(66)69-28-36-14-16-38(56-6)17-15-36/h7-19,26,56H,20-25,27-34,55H2,1-6H3,(H,64,65)(H,67,68)(H,58,60,63)/b41-26?,57-35+.

What are the key properties of 3-[1-amino-3-[[1,3,7,7-tetramethyl-5-[2-[[4-(methylamino)phenyl]methoxycarbonyl-(2-sulfinoethyl)amino]ethoxy]-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

3-[1-amino-3-[[1,3,7,7-tetramethyl-5-[2-[[4-(methylamino)phenyl]methoxycarbonyl-(2-sulfinoethyl)amino]ethoxy]-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 1019.30 g/mol, XLogP of 9.64, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-amino-3-[[1,3,7,7-tetramethyl-5-[2-[[4-(methylamino)phenyl]methoxycarbonyl-(2-sulfinoethyl)amino]ethoxy]-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 174004616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).