(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;methyl 5-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]tetrazol-2-yl]-3,3-difluoropiperidine-1-carboxylate

C47H46Cl2F6N14O10S3 — CID 175767726

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;methyl 5-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]tetrazol-2-yl]-3,3-difluoropiperidine-1-carboxylate

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;methyl 5-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]tetrazol-2-yl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 175767726) has the molecular formula C47H46Cl2F6N14O10S3 and a molecular weight of 1248.07 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;methyl 5-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]tetrazol-2-yl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;methyl 5-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]tetrazol-2-yl]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 175767726
• Molecular Formula: C47H46Cl2F6N14O10S3
• Molecular Weight: 1248.07 g/mol
• Exact Mass: 1246.20
• IUPAC Name: (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;methyl 5-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]tetrazol-2-yl]-3,3-difluoropiperidine-1-carboxylate
• SMILES: COC(=O)N1CC(n2nnc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)C(=O)N4Cc3ccc(Cl)cc3)n2)CC(F)(F)C1.CS(=O)(=O)N1CC(n2nnc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)C(=O)N4Cc3ccc(Cl)cc3)n2)CC(F)(F)C1
• InChI: InChI=1S/C24H23ClF3N7O5S.C23H23ClF3N7O5S2/c1-40-23(37)33-10-15(8-24(27,28)12-33)35-31-21(30-32-35)16-6-19-20(7-17(16)26)41(38,39)11-18(29)22(36)34(19)9-13-2-4-14(25)5-3-13;1-40(36,37)32-10-15(8-23(26,27)12-32)34-30-21(29-31-34)16-6-19-20(7-17(16)25)41(38,39)11-18(28)22(35)33(19)9-13-2-4-14(24)5-3-13/h2-7,15,18H,8-12,29H2,1H3;2-7,15,18H,8-12,28H2,1H3/t2*15?,18-/m00/s1
• InChIKey: DKPOWQGFDQDICU-DHCPNOQUSA-N
• XLogP: 4.05
• TPSA: 315.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1248.07
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;methyl 5-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]tetrazol-2-yl]-3,3-difluoropiperidine-1-carboxylate?

The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;methyl 5-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]tetrazol-2-yl]-3,3-difluoropiperidine-1-carboxylate (CID 175767726) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;methyl 5-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]tetrazol-2-yl]-3,3-difluoropiperidine-1-carboxylate.

What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;methyl 5-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]tetrazol-2-yl]-3,3-difluoropiperidine-1-carboxylate?

The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;methyl 5-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]tetrazol-2-yl]-3,3-difluoropiperidine-1-carboxylate is COC(=O)N1CC(n2nnc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)C(=O)N4Cc3ccc(Cl)cc3)n2)CC(F)(F)C1.CS(=O)(=O)N1CC(n2nnc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)C(=O)N4Cc3ccc(Cl)cc3)n2)CC(F)(F)C1.

What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;methyl 5-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]tetrazol-2-yl]-3,3-difluoropiperidine-1-carboxylate?

The InChIKey is DKPOWQGFDQDICU-DHCPNOQUSA-N. The full InChI is InChI=1S/C24H23ClF3N7O5S.C23H23ClF3N7O5S2/c1-40-23(37)33-10-15(8-24(27,28)12-33)35-31-21(30-32-35)16-6-19-20(7-17(16)26)41(38,39)11-18(29)22(36)34(19)9-13-2-4-14(25)5-3-13;1-40(36,37)32-10-15(8-23(26,27)12-32)34-30-21(29-31-34)16-6-19-20(7-17(16)25)41(38,39)11-18(28)22(35)33(19)9-13-2-4-14(24)5-3-13/h2-7,15,18H,8-12,29H2,1H3;2-7,15,18H,8-12,28H2,1H3/t2*15?,18-/m00/s1.

What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;methyl 5-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]tetrazol-2-yl]-3,3-difluoropiperidine-1-carboxylate?

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;methyl 5-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]tetrazol-2-yl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 1248.07 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;methyl 5-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]tetrazol-2-yl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 175767726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).