5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(phenylcarbamoylamino)benzoic acid

C35H35ClN4O5S — CID 170963669

About 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(phenylcarbamoylamino)benzoic acid

5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(phenylcarbamoylamino)benzoic acid (PubChem CID 170963669) has the molecular formula C35H35ClN4O5S and a molecular weight of 659.21 g/mol. Its IUPAC name is 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(phenylcarbamoylamino)benzoic acid.

Molecular Properties

• Compound Name: 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(phenylcarbamoylamino)benzoic acid
• PubChem CID: 170963669
• Molecular Formula: C35H35ClN4O5S
• Molecular Weight: 659.21 g/mol
• Exact Mass: 658.20
• IUPAC Name: 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(phenylcarbamoylamino)benzoic acid
• SMILES: CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(-c3ccc(NC(=O)Nc4ccccc4)c(C(=O)O)c3)cc2S1(=O)=O
• InChI: InChI=1S/C35H35ClN4O5S/c1-39-32(23-11-5-2-6-12-23)22-40(26-15-9-4-10-16-26)31-21-29(36)27(20-33(31)46(39,44)45)24-17-18-30(28(19-24)34(41)42)38-35(43)37-25-13-7-3-8-14-25/h3-4,7-10,13-21,23,32H,2,5-6,11-12,22H2,1H3,(H,41,42)(H2,37,38,43)/t32-/m0/s1
• InChIKey: DGZJXBLMAMANDQ-YTTGMZPUSA-N
• XLogP: 8.07
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.21
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(phenylcarbamoylamino)benzoic acid (CID 170963669) is 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(phenylcarbamoylamino)benzoic acid.

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

The canonical SMILES for 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(phenylcarbamoylamino)benzoic acid is CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(-c3ccc(NC(=O)Nc4ccccc4)c(C(=O)O)c3)cc2S1(=O)=O.

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

The InChIKey is DGZJXBLMAMANDQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H35ClN4O5S/c1-39-32(23-11-5-2-6-12-23)22-40(26-15-9-4-10-16-26)31-21-29(36)27(20-33(31)46(39,44)45)24-17-18-30(28(19-24)34(41)42)38-35(43)37-25-13-7-3-8-14-25/h3-4,7-10,13-21,23,32H,2,5-6,11-12,22H2,1H3,(H,41,42)(H2,37,38,43)/t32-/m0/s1.

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

5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(phenylcarbamoylamino)benzoic acid has a molecular weight of 659.21 g/mol, XLogP of 8.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(phenylcarbamoylamino)benzoic acid is sourced from PubChem (CID 170963669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).