2-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]phenyl]piperazin-1-yl]-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide

C62H74ClN9O8S2 — CID 161230729

About 2-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]phenyl]piperazin-1-yl]-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide

2-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]phenyl]piperazin-1-yl]-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide (PubChem CID 161230729) has the molecular formula C62H74ClN9O8S2 and a molecular weight of 1172.92 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]phenyl]piperazin-1-yl]-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]phenyl]piperazin-1-yl]-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide
• PubChem CID: 161230729
• Molecular Formula: C62H74ClN9O8S2
• Molecular Weight: 1172.92 g/mol
• Exact Mass: 1171.48
• IUPAC Name: 2-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]phenyl]piperazin-1-yl]-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide
• SMILES: COc1cc(C(CC(C)=O)c2ccc(C)c(CN3C[C@@H](C)Oc4cc(CCCCCCNC(=O)CN5CCN(c6ccc(Cc7ncc(Cl)c(Cc8ccccc8S(=O)(=O)C(C)C)n7)cc6)CC5)ccc4S3(=O)=O)c2)cc2nnn(C)c12
• InChI: InChI=1S/C62H74ClN9O8S2/c1-41(2)81(75,76)58-16-12-11-15-48(58)34-54-53(63)37-65-60(66-54)32-46-18-22-51(23-19-46)71-28-26-70(27-29-71)40-61(74)64-25-13-9-8-10-14-45-20-24-59-56(31-45)80-44(5)38-72(82(59,77)78)39-50-33-47(21-17-42(50)3)52(30-43(4)73)49-35-55-62(57(36-49)79-7)69(6)68-67-55/h11-12,15-24,31,33,35-37,41,44,52H,8-10,13-14,25-30,32,34,38-40H2,1-7H3,(H,64,74)/t44-,52?/m1/s1
• InChIKey: QSMCUBPAGOIDTR-IAUHEVLUSA-N
• XLogP: 9.22
• TPSA: 199.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.92
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]phenyl]piperazin-1-yl]-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide?

The IUPAC name of 2-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]phenyl]piperazin-1-yl]-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide (CID 161230729) is 2-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]phenyl]piperazin-1-yl]-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide.

What is the SMILES notation for 2-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]phenyl]piperazin-1-yl]-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide?

The canonical SMILES for 2-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]phenyl]piperazin-1-yl]-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide is COc1cc(C(CC(C)=O)c2ccc(C)c(CN3C[C@@H](C)Oc4cc(CCCCCCNC(=O)CN5CCN(c6ccc(Cc7ncc(Cl)c(Cc8ccccc8S(=O)(=O)C(C)C)n7)cc6)CC5)ccc4S3(=O)=O)c2)cc2nnn(C)c12.

What is the InChIKey of 2-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]phenyl]piperazin-1-yl]-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide?

The InChIKey is QSMCUBPAGOIDTR-IAUHEVLUSA-N. The full InChI is InChI=1S/C62H74ClN9O8S2/c1-41(2)81(75,76)58-16-12-11-15-48(58)34-54-53(63)37-65-60(66-54)32-46-18-22-51(23-19-46)71-28-26-70(27-29-71)40-61(74)64-25-13-9-8-10-14-45-20-24-59-56(31-45)80-44(5)38-72(82(59,77)78)39-50-33-47(21-17-42(50)3)52(30-43(4)73)49-35-55-62(57(36-49)79-7)69(6)68-67-55/h11-12,15-24,31,33,35-37,41,44,52H,8-10,13-14,25-30,32,34,38-40H2,1-7H3,(H,64,74)/t44-,52?/m1/s1.

What are the key properties of 2-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]phenyl]piperazin-1-yl]-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide?

2-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]phenyl]piperazin-1-yl]-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide has a molecular weight of 1172.92 g/mol, XLogP of 9.22, 23 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]phenyl]piperazin-1-yl]-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide is sourced from PubChem (CID 161230729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).