methyl N-[1-[2-[5-[6-(3-cyclopentyloxyphenyl)-1-fluoro-3-[2-[4-fluoro-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

C54H61F2N9O8 — CID 123360970

About methyl N-[1-[2-[5-[6-(3-cyclopentyloxyphenyl)-1-fluoro-3-[2-[4-fluoro-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-[6-(3-cyclopentyloxyphenyl)-1-fluoro-3-[2-[4-fluoro-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 123360970) has the molecular formula C54H61F2N9O8 and a molecular weight of 1002.13 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-(3-cyclopentyloxyphenyl)-1-fluoro-3-[2-[4-fluoro-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-[6-(3-cyclopentyloxyphenyl)-1-fluoro-3-[2-[4-fluoro-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: 123360970
• Molecular Formula: C54H61F2N9O8
• Molecular Weight: 1002.13 g/mol
• Exact Mass: 1001.46
• IUPAC Name: methyl N-[1-[2-[5-[6-(3-cyclopentyloxyphenyl)-1-fluoro-3-[2-[4-fluoro-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(-c2ccc3c(c2)cc2n3C(c3cccc(OC4CCCC4)c3)Oc3cc(-c4cnc(C5CC(F)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C
• InChI: InChI=1S/C54H61F2N9O8/c1-28(2)46(61-53(68)70-5)50(66)63-18-10-15-41(63)48-57-25-38(59-48)30-16-17-40-33(19-30)22-42-45-37(56)21-32(23-44(45)73-52(65(40)42)31-11-9-14-36(20-31)72-35-12-7-8-13-35)39-26-58-49(60-39)43-24-34(55)27-64(43)51(67)47(29(3)4)62-54(69)71-6/h9,11,14,16-17,19-23,25-26,28-29,34-35,41,43,46-47,52H,7-8,10,12-13,15,18,24,27H2,1-6H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69)
• InChIKey: HZEYTZWSCSLBIA-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 198.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.13
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-(3-cyclopentyloxyphenyl)-1-fluoro-3-[2-[4-fluoro-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-[6-(3-cyclopentyloxyphenyl)-1-fluoro-3-[2-[4-fluoro-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 123360970) is methyl N-[1-[2-[5-[6-(3-cyclopentyloxyphenyl)-1-fluoro-3-[2-[4-fluoro-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-[6-(3-cyclopentyloxyphenyl)-1-fluoro-3-[2-[4-fluoro-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-[6-(3-cyclopentyloxyphenyl)-1-fluoro-3-[2-[4-fluoro-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(-c2ccc3c(c2)cc2n3C(c3cccc(OC4CCCC4)c3)Oc3cc(-c4cnc(C5CC(F)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[6-(3-cyclopentyloxyphenyl)-1-fluoro-3-[2-[4-fluoro-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 HZEYTZWSCSLBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61F2N9O8/c1-28(2)46(61-53(68)70-5)50(66)63-18-10-15-41(63)48-57-25-38(59-48)30-16-17-40-33(19-30)22-42-45-37(56)21-32(23-44(45)73-52(65(40)42)31-11-9-14-36(20-31)72-35-12-7-8-13-35)39-26-58-49(60-39)43-24-34(55)27-64(43)51(67)47(29(3)4)62-54(69)71-6/h9,11,14,16-17,19-23,25-26,28-29,34-35,41,43,46-47,52H,7-8,10,12-13,15,18,24,27H2,1-6H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69).

What are the key properties of methyl N-[1-[2-[5-[6-(3-cyclopentyloxyphenyl)-1-fluoro-3-[2-[4-fluoro-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-[6-(3-cyclopentyloxyphenyl)-1-fluoro-3-[2-[4-fluoro-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 1002.13 g/mol, XLogP of 9.52, 13 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-[6-(3-cyclopentyloxyphenyl)-1-fluoro-3-[2-[4-fluoro-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 123360970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).