3-[(Z)-1-amino-3-[[8-[2-[[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methylimino]but-1-en-2-yl]-6-[[2-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-6-ethylphenyl]methylamino]pyridine-2-carboxylic acid

C44H57N7O6S — CID 170597094

About 3-[(Z)-1-amino-3-[[8-[2-[[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methylimino]but-1-en-2-yl]-6-[[2-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-6-ethylphenyl]methylamino]pyridine-2-carboxylic acid

3-[(Z)-1-amino-3-[[8-[2-[[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methylimino]but-1-en-2-yl]-6-[[2-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-6-ethylphenyl]methylamino]pyridine-2-carboxylic acid (PubChem CID 170597094) has the molecular formula C44H57N7O6S and a molecular weight of 812.05 g/mol. Its IUPAC name is 3-[(Z)-1-amino-3-[[8-[2-[[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methylimino]but-1-en-2-yl]-6-[[2-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-6-ethylphenyl]methylamino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(Z)-1-amino-3-[[8-[2-[[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methylimino]but-1-en-2-yl]-6-[[2-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-6-ethylphenyl]methylamino]pyridine-2-carboxylic acid
• PubChem CID: 170597094
• Molecular Formula: C44H57N7O6S
• Molecular Weight: 812.05 g/mol
• Exact Mass: 811.41
• IUPAC Name: 3-[(Z)-1-amino-3-[[8-[2-[[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methylimino]but-1-en-2-yl]-6-[[2-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-6-ethylphenyl]methylamino]pyridine-2-carboxylic acid
• SMILES: CCc1cccc(C(O)Nc2nc3ccccc3s2)c1CNc1ccc(C(=C/N)/C(C)=N/CC23CCC4(C)CC(C)(C2)C43OCCNCC[C@H](O)CO)c(C(=O)O)n1
• InChI: InChI=1S/C44H57N7O6S/c1-5-28-9-8-10-31(38(54)51-40-49-34-11-6-7-12-35(34)58-40)33(28)22-47-36-14-13-30(37(50-36)39(55)56)32(21-45)27(2)48-26-43-17-16-41(3)24-42(4,25-43)44(41,43)57-20-19-46-18-15-29(53)23-52/h6-14,21,29,38,46,52-54H,5,15-20,22-26,45H2,1-4H3,(H,47,50)(H,49,51)(H,55,56)/b32-21+,48-27+/t29-,38?,41?,42?,43?,44?/m0/s1
• InChIKey: YMSMNFZDUJLOFS-WHXYRYIYSA-N
• XLogP: 6.12
• TPSA: 207.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	812.05
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-amino-3-[[8-[2-[[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methylimino]but-1-en-2-yl]-6-[[2-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-6-ethylphenyl]methylamino]pyridine-2-carboxylic acid?

The IUPAC name of 3-[(Z)-1-amino-3-[[8-[2-[[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methylimino]but-1-en-2-yl]-6-[[2-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-6-ethylphenyl]methylamino]pyridine-2-carboxylic acid (CID 170597094) is 3-[(Z)-1-amino-3-[[8-[2-[[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methylimino]but-1-en-2-yl]-6-[[2-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-6-ethylphenyl]methylamino]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[(Z)-1-amino-3-[[8-[2-[[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methylimino]but-1-en-2-yl]-6-[[2-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-6-ethylphenyl]methylamino]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[(Z)-1-amino-3-[[8-[2-[[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methylimino]but-1-en-2-yl]-6-[[2-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-6-ethylphenyl]methylamino]pyridine-2-carboxylic acid is CCc1cccc(C(O)Nc2nc3ccccc3s2)c1CNc1ccc(C(=C/N)/C(C)=N/CC23CCC4(C)CC(C)(C2)C43OCCNCC[C@H](O)CO)c(C(=O)O)n1.

What is the InChIKey of 3-[(Z)-1-amino-3-[[8-[2-[[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methylimino]but-1-en-2-yl]-6-[[2-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-6-ethylphenyl]methylamino]pyridine-2-carboxylic acid?

The InChIKey is YMSMNFZDUJLOFS-WHXYRYIYSA-N. The full InChI is InChI=1S/C44H57N7O6S/c1-5-28-9-8-10-31(38(54)51-40-49-34-11-6-7-12-35(34)58-40)33(28)22-47-36-14-13-30(37(50-36)39(55)56)32(21-45)27(2)48-26-43-17-16-41(3)24-42(4,25-43)44(41,43)57-20-19-46-18-15-29(53)23-52/h6-14,21,29,38,46,52-54H,5,15-20,22-26,45H2,1-4H3,(H,47,50)(H,49,51)(H,55,56)/b32-21+,48-27+/t29-,38?,41?,42?,43?,44?/m0/s1.

What are the key properties of 3-[(Z)-1-amino-3-[[8-[2-[[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methylimino]but-1-en-2-yl]-6-[[2-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-6-ethylphenyl]methylamino]pyridine-2-carboxylic acid?

3-[(Z)-1-amino-3-[[8-[2-[[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methylimino]but-1-en-2-yl]-6-[[2-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-6-ethylphenyl]methylamino]pyridine-2-carboxylic acid has a molecular weight of 812.05 g/mol, XLogP of 6.12, 20 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-1-amino-3-[[8-[2-[[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methylimino]but-1-en-2-yl]-6-[[2-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-6-ethylphenyl]methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170597094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).