5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(2-methylpropoxycarbonylamino)thiophene-2-carboxylic acid

C34H43N3O8S2 — CID 170964206

About 5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(2-methylpropoxycarbonylamino)thiophene-2-carboxylic acid

5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(2-methylpropoxycarbonylamino)thiophene-2-carboxylic acid (PubChem CID 170964206) has the molecular formula C34H43N3O8S2 and a molecular weight of 685.87 g/mol. Its IUPAC name is 5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(2-methylpropoxycarbonylamino)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(2-methylpropoxycarbonylamino)thiophene-2-carboxylic acid
• PubChem CID: 170964206
• Molecular Formula: C34H43N3O8S2
• Molecular Weight: 685.87 g/mol
• Exact Mass: 685.25
• IUPAC Name: 5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(2-methylpropoxycarbonylamino)thiophene-2-carboxylic acid
• SMILES: COCCOc1cc2c(cc1-c1cc(NC(=O)OCC(C)C)c(C(=O)O)s1)S(=O)(=O)N(C)[C@H](C1CCCCC1)CN2c1ccccc1
• InChI: InChI=1S/C34H43N3O8S2/c1-22(2)21-45-34(40)35-26-18-30(46-32(26)33(38)39)25-17-31-27(19-29(25)44-16-15-43-4)37(24-13-9-6-10-14-24)20-28(36(3)47(31,41)42)23-11-7-5-8-12-23/h6,9-10,13-14,17-19,22-23,28H,5,7-8,11-12,15-16,20-21H2,1-4H3,(H,35,40)(H,38,39)/t28-/m0/s1
• InChIKey: NEGWHJMMEDPKGN-NDEPHWFRSA-N
• XLogP: 7.06
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.87
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(2-methylpropoxycarbonylamino)thiophene-2-carboxylic acid?

The IUPAC name of 5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(2-methylpropoxycarbonylamino)thiophene-2-carboxylic acid (CID 170964206) is 5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(2-methylpropoxycarbonylamino)thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(2-methylpropoxycarbonylamino)thiophene-2-carboxylic acid?

The canonical SMILES for 5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(2-methylpropoxycarbonylamino)thiophene-2-carboxylic acid is COCCOc1cc2c(cc1-c1cc(NC(=O)OCC(C)C)c(C(=O)O)s1)S(=O)(=O)N(C)[C@H](C1CCCCC1)CN2c1ccccc1.

What is the InChIKey of 5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(2-methylpropoxycarbonylamino)thiophene-2-carboxylic acid?

The InChIKey is NEGWHJMMEDPKGN-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H43N3O8S2/c1-22(2)21-45-34(40)35-26-18-30(46-32(26)33(38)39)25-17-31-27(19-29(25)44-16-15-43-4)37(24-13-9-6-10-14-24)20-28(36(3)47(31,41)42)23-11-7-5-8-12-23/h6,9-10,13-14,17-19,22-23,28H,5,7-8,11-12,15-16,20-21H2,1-4H3,(H,35,40)(H,38,39)/t28-/m0/s1.

What are the key properties of 5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(2-methylpropoxycarbonylamino)thiophene-2-carboxylic acid?

5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(2-methylpropoxycarbonylamino)thiophene-2-carboxylic acid has a molecular weight of 685.87 g/mol, XLogP of 7.06, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(2-methylpropoxycarbonylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 170964206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).