methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H54F2N10O7S — CID 123290320

About methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123290320) has the molecular formula C52H54F2N10O7S and a molecular weight of 1001.13 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123290320
• Molecular Formula: C52H54F2N10O7S
• Molecular Weight: 1001.13 g/mol
• Exact Mass: 1000.39
• IUPAC Name: methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2cnc(-c4ccc(F)cc4)s2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C52H54F2N10O7S/c1-26(2)43(60-51(67)69-5)48(65)62-17-7-9-37(62)45-55-23-34(58-45)29-13-16-36-31(19-29)21-39-42-33(54)20-30(22-40(42)71-50(64(36)39)41-25-57-47(72-41)28-11-14-32(53)15-12-28)35-24-56-46(59-35)38-10-8-18-63(38)49(66)44(27(3)4)61-52(68)70-6/h11-16,19-27,37-38,43-44,50H,7-10,17-18H2,1-6H3,(H,55,58)(H,56,59)(H,60,67)(H,61,68)
• InChIKey: NIHAPBHULHKXJK-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 201.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.13
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123290320) is methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-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-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2cnc(-c4ccc(F)cc4)s2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)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-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NIHAPBHULHKXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54F2N10O7S/c1-26(2)43(60-51(67)69-5)48(65)62-17-7-9-37(62)45-55-23-34(58-45)29-13-16-36-31(19-29)21-39-42-33(54)20-30(22-40(42)71-50(64(36)39)41-25-57-47(72-41)28-11-14-32(53)15-12-28)35-24-56-46(59-35)38-10-8-18-63(38)49(66)44(27(3)4)61-52(68)70-6/h11-16,19-27,37-38,43-44,50H,7-10,17-18H2,1-6H3,(H,55,58)(H,56,59)(H,60,67)(H,61,68).

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

methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1001.13 g/mol, XLogP of 9.52, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123290320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).