6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichloro-4-methylphenoxy)propyl]-1,3-thiazol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

C39H46Cl2N4O7S — CID 66784135

About 6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichloro-4-methylphenoxy)propyl]-1,3-thiazol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichloro-4-methylphenoxy)propyl]-1,3-thiazol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 66784135) has the molecular formula C39H46Cl2N4O7S and a molecular weight of 785.79 g/mol. Its IUPAC name is 6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichloro-4-methylphenoxy)propyl]-1,3-thiazol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

Molecular Properties

• Compound Name: 6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichloro-4-methylphenoxy)propyl]-1,3-thiazol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
• PubChem CID: 66784135
• Molecular Formula: C39H46Cl2N4O7S
• Molecular Weight: 785.79 g/mol
• Exact Mass: 784.25
• IUPAC Name: 6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichloro-4-methylphenoxy)propyl]-1,3-thiazol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
• SMILES: COc1cccc(CN(C(=O)C2=C(c3cnc(CCCOc4c(Cl)cc(C)cc4Cl)s3)CC3CN(C(=O)OC(C)(C)C)CC2N3C(=O)O)C2CC2)c1C
• InChI: InChI=1S/C39H46Cl2N4O7S/c1-22-15-28(40)35(29(41)16-22)51-14-8-11-33-42-18-32(53-33)27-17-26-20-43(38(49)52-39(3,4)5)21-30(45(26)37(47)48)34(27)36(46)44(25-12-13-25)19-24-9-7-10-31(50-6)23(24)2/h7,9-10,15-16,18,25-26,30H,8,11-14,17,19-21H2,1-6H3,(H,47,48)
• InChIKey: DDZUBXWZLMFBOZ-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 121.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.79
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichloro-4-methylphenoxy)propyl]-1,3-thiazol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The IUPAC name of 6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichloro-4-methylphenoxy)propyl]-1,3-thiazol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 66784135) is 6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichloro-4-methylphenoxy)propyl]-1,3-thiazol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

What is the SMILES notation for 6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichloro-4-methylphenoxy)propyl]-1,3-thiazol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The canonical SMILES for 6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichloro-4-methylphenoxy)propyl]-1,3-thiazol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is COc1cccc(CN(C(=O)C2=C(c3cnc(CCCOc4c(Cl)cc(C)cc4Cl)s3)CC3CN(C(=O)OC(C)(C)C)CC2N3C(=O)O)C2CC2)c1C.

What is the InChIKey of 6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichloro-4-methylphenoxy)propyl]-1,3-thiazol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The InChIKey is DDZUBXWZLMFBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46Cl2N4O7S/c1-22-15-28(40)35(29(41)16-22)51-14-8-11-33-42-18-32(53-33)27-17-26-20-43(38(49)52-39(3,4)5)21-30(45(26)37(47)48)34(27)36(46)44(25-12-13-25)19-24-9-7-10-31(50-6)23(24)2/h7,9-10,15-16,18,25-26,30H,8,11-14,17,19-21H2,1-6H3,(H,47,48).

What are the key properties of 6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichloro-4-methylphenoxy)propyl]-1,3-thiazol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichloro-4-methylphenoxy)propyl]-1,3-thiazol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 785.79 g/mol, XLogP of 8.40, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichloro-4-methylphenoxy)propyl]-1,3-thiazol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 66784135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).