methyl N-[1-[2-[4-[4-[4-[3-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H62N8O8S — CID 157451958

About methyl N-[1-[2-[4-[4-[4-[3-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[4-[4-[4-[3-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 157451958) has the molecular formula C51H62N8O8S and a molecular weight of 947.17 g/mol. Its IUPAC name is methyl N-[1-[2-[4-[4-[4-[3-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[4-[4-[4-[3-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 157451958
• Molecular Formula: C51H62N8O8S
• Molecular Weight: 947.17 g/mol
• Exact Mass: 946.44
• IUPAC Name: methyl N-[1-[2-[4-[4-[4-[3-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1C1=NC=C(c2ccc(-c3ncc(-c4ccc5c(c4)NC(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)=NS5(=O)=O)c4c3CC3(CCCC3)C4)cc2)C1)C(C)C
• InChI: InChI=1S/C51H62N8O8S/c1-29(2)43(55-49(62)66-5)47(60)58-21-9-11-40(58)38-24-34(27-52-38)31-13-15-32(16-14-31)45-36-26-51(19-7-8-20-51)25-35(36)37(28-53-45)33-17-18-42-39(23-33)54-46(57-68(42,64)65)41-12-10-22-59(41)48(61)44(30(3)4)56-50(63)67-6/h13-18,23,27-30,40-41,43-44H,7-12,19-22,24-26H2,1-6H3,(H,54,57)(H,55,62)(H,56,63)
• InChIKey: HAOOKCMZSRXFDR-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 201.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.17
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[4-[4-[4-[3-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[4-[4-[4-[3-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 157451958) is methyl N-[1-[2-[4-[4-[4-[3-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[4-[4-[4-[3-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[4-[4-[4-[3-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1C1=NC=C(c2ccc(-c3ncc(-c4ccc5c(c4)NC(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)=NS5(=O)=O)c4c3CC3(CCCC3)C4)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[4-[4-[4-[3-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HAOOKCMZSRXFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N8O8S/c1-29(2)43(55-49(62)66-5)47(60)58-21-9-11-40(58)38-24-34(27-52-38)31-13-15-32(16-14-31)45-36-26-51(19-7-8-20-51)25-35(36)37(28-53-45)33-17-18-42-39(23-33)54-46(57-68(42,64)65)41-12-10-22-59(41)48(61)44(30(3)4)56-50(63)67-6/h13-18,23,27-30,40-41,43-44H,7-12,19-22,24-26H2,1-6H3,(H,54,57)(H,55,62)(H,56,63).

What are the key properties of methyl N-[1-[2-[4-[4-[4-[3-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[4-[4-[4-[3-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 947.17 g/mol, XLogP of 7.52, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[4-[4-[4-[3-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157451958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).