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

C35H50ClN3O6S — CID 177286315

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

(2R)-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(nonoxycarbonylamino)butanoic acid (PubChem CID 177286315) has the molecular formula C35H50ClN3O6S and a molecular weight of 676.32 g/mol. Its IUPAC name is (2R)-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(nonoxycarbonylamino)butanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(nonoxycarbonylamino)butanoic acid
• PubChem CID: 177286315
• Molecular Formula: C35H50ClN3O6S
• Molecular Weight: 676.32 g/mol
• Exact Mass: 675.31
• IUPAC Name: (2R)-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(nonoxycarbonylamino)butanoic acid
• SMILES: CCCCCCCCCOC(=O)N[C@H](CCc1cc2c(cc1Cl)N(c1ccccc1)C[C@@H](C1CCCCC1)N(C)S2(=O)=O)C(=O)O
• InChI: InChI=1S/C35H50ClN3O6S/c1-3-4-5-6-7-8-15-22-45-35(42)37-30(34(40)41)21-20-27-23-33-31(24-29(27)36)39(28-18-13-10-14-19-28)25-32(38(2)46(33,43)44)26-16-11-9-12-17-26/h10,13-14,18-19,23-24,26,30,32H,3-9,11-12,15-17,20-22,25H2,1-2H3,(H,37,42)(H,40,41)/t30-,32+/m1/s1
• InChIKey: SXOZGEUERYURQH-BHYZAODMSA-N
• XLogP: 7.92
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.32
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(nonoxycarbonylamino)butanoic acid (CID 177286315) is (2R)-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(nonoxycarbonylamino)butanoic acid.

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

The canonical SMILES for (2R)-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(nonoxycarbonylamino)butanoic acid is CCCCCCCCCOC(=O)N[C@H](CCc1cc2c(cc1Cl)N(c1ccccc1)C[C@@H](C1CCCCC1)N(C)S2(=O)=O)C(=O)O.

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

The InChIKey is SXOZGEUERYURQH-BHYZAODMSA-N. The full InChI is InChI=1S/C35H50ClN3O6S/c1-3-4-5-6-7-8-15-22-45-35(42)37-30(34(40)41)21-20-27-23-33-31(24-29(27)36)39(28-18-13-10-14-19-28)25-32(38(2)46(33,43)44)26-16-11-9-12-17-26/h10,13-14,18-19,23-24,26,30,32H,3-9,11-12,15-17,20-22,25H2,1-2H3,(H,37,42)(H,40,41)/t30-,32+/m1/s1.

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

(2R)-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(nonoxycarbonylamino)butanoic acid has a molecular weight of 676.32 g/mol, XLogP of 7.92, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(nonoxycarbonylamino)butanoic acid is sourced from PubChem (CID 177286315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).