methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-(methoxycarbonylamino)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H60FN9O7S — CID 123847799

About methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-(methoxycarbonylamino)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-(methoxycarbonylamino)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123847799) has the molecular formula C52H60FN9O7S and a molecular weight of 974.17 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-(methoxycarbonylamino)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-(methoxycarbonylamino)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123847799
• Molecular Formula: C52H60FN9O7S
• Molecular Weight: 974.17 g/mol
• Exact Mass: 973.43
• IUPAC Name: methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-(methoxycarbonylamino)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ccc(-c2cc(F)c3c(c2)OC(c2nc4c(s2)CCCC4)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(C)(NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C52H60FN9O7S/c1-27(2)44(58-50(65)67-6)47(63)60-20-10-13-38(60)34-18-17-33(55-34)30-23-32(53)43-40-24-31-22-29(16-19-37(31)62(40)48(69-41(43)25-30)46-57-35-12-8-9-15-42(35)70-46)36-26-54-45(56-36)39-14-11-21-61(39)49(64)52(5,28(3)4)59-51(66)68-7/h16-19,22-28,38-39,44,48,55H,8-15,20-21H2,1-7H3,(H,54,56)(H,58,65)(H,59,66)
• InChIKey: TYGPRGIZLLMSOX-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 188.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.17
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-(methoxycarbonylamino)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-(methoxycarbonylamino)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123847799) is methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-(methoxycarbonylamino)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-(methoxycarbonylamino)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-(methoxycarbonylamino)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ccc(-c2cc(F)c3c(c2)OC(c2nc4c(s2)CCCC4)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(C)(NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-(methoxycarbonylamino)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is TYGPRGIZLLMSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60FN9O7S/c1-27(2)44(58-50(65)67-6)47(63)60-20-10-13-38(60)34-18-17-33(55-34)30-23-32(53)43-40-24-31-22-29(16-19-37(31)62(40)48(69-41(43)25-30)46-57-35-12-8-9-15-42(35)70-46)36-26-54-45(56-36)39-14-11-21-61(39)49(64)52(5,28(3)4)59-51(66)68-7/h16-19,22-28,38-39,44,48,55H,8-15,20-21H2,1-7H3,(H,54,56)(H,58,65)(H,59,66).

What are the key properties of methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-(methoxycarbonylamino)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-(methoxycarbonylamino)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 974.17 g/mol, XLogP of 9.59, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-(methoxycarbonylamino)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123847799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).