1-[2-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-[(3-propan-2-yloxyphenyl)methoxy]-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]ethynyl]cyclopropane-1-carboxylic acid

C37H42N2O6S — CID 177286301

About 1-[2-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-[(3-propan-2-yloxyphenyl)methoxy]-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]ethynyl]cyclopropane-1-carboxylic acid

1-[2-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-[(3-propan-2-yloxyphenyl)methoxy]-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]ethynyl]cyclopropane-1-carboxylic acid (PubChem CID 177286301) has the molecular formula C37H42N2O6S and a molecular weight of 642.82 g/mol. Its IUPAC name is 1-[2-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-[(3-propan-2-yloxyphenyl)methoxy]-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]ethynyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-[(3-propan-2-yloxyphenyl)methoxy]-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]ethynyl]cyclopropane-1-carboxylic acid
• PubChem CID: 177286301
• Molecular Formula: C37H42N2O6S
• Molecular Weight: 642.82 g/mol
• Exact Mass: 642.28
• IUPAC Name: 1-[2-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-[(3-propan-2-yloxyphenyl)methoxy]-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]ethynyl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)Oc1cccc(COc2cc3c(cc2C#CC2(C(=O)O)CC2)S(=O)(=O)N(C)[C@H](C2CCCCC2)CN3c2ccccc2)c1
• InChI: InChI=1S/C37H42N2O6S/c1-26(2)45-31-16-10-11-27(21-31)25-44-34-23-32-35(22-29(34)17-18-37(19-20-37)36(40)41)46(42,43)38(3)33(28-12-6-4-7-13-28)24-39(32)30-14-8-5-9-15-30/h5,8-11,14-16,21-23,26,28,33H,4,6-7,12-13,19-20,24-25H2,1-3H3,(H,40,41)/t33-/m0/s1
• InChIKey: VQINPEPHZHBKIK-XIFFEERXSA-N
• XLogP: 6.99
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.82
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-[(3-propan-2-yloxyphenyl)methoxy]-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]ethynyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-[(3-propan-2-yloxyphenyl)methoxy]-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]ethynyl]cyclopropane-1-carboxylic acid (CID 177286301) is 1-[2-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-[(3-propan-2-yloxyphenyl)methoxy]-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]ethynyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-[(3-propan-2-yloxyphenyl)methoxy]-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]ethynyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-[(3-propan-2-yloxyphenyl)methoxy]-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]ethynyl]cyclopropane-1-carboxylic acid is CC(C)Oc1cccc(COc2cc3c(cc2C#CC2(C(=O)O)CC2)S(=O)(=O)N(C)[C@H](C2CCCCC2)CN3c2ccccc2)c1.

What is the InChIKey of 1-[2-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-[(3-propan-2-yloxyphenyl)methoxy]-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]ethynyl]cyclopropane-1-carboxylic acid?

The InChIKey is VQINPEPHZHBKIK-XIFFEERXSA-N. The full InChI is InChI=1S/C37H42N2O6S/c1-26(2)45-31-16-10-11-27(21-31)25-44-34-23-32-35(22-29(34)17-18-37(19-20-37)36(40)41)46(42,43)38(3)33(28-12-6-4-7-13-28)24-39(32)30-14-8-5-9-15-30/h5,8-11,14-16,21-23,26,28,33H,4,6-7,12-13,19-20,24-25H2,1-3H3,(H,40,41)/t33-/m0/s1.

What are the key properties of 1-[2-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-[(3-propan-2-yloxyphenyl)methoxy]-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]ethynyl]cyclopropane-1-carboxylic acid?

1-[2-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-[(3-propan-2-yloxyphenyl)methoxy]-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]ethynyl]cyclopropane-1-carboxylic acid has a molecular weight of 642.82 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-[(3-propan-2-yloxyphenyl)methoxy]-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]ethynyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 177286301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).