methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[6-(5-ethylthiophen-2-yl)-12-fluoro-3-[2-[(2S)-1-[(2S)-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]-2-oxoethyl]carbamate

C53H62FN9O8S — CID 122527651

About methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[6-(5-ethylthiophen-2-yl)-12-fluoro-3-[2-[(2S)-1-[(2S)-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]-2-oxoethyl]carbamate

methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[6-(5-ethylthiophen-2-yl)-12-fluoro-3-[2-[(2S)-1-[(2S)-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]-2-oxoethyl]carbamate (PubChem CID 122527651) has the molecular formula C53H62FN9O8S and a molecular weight of 1004.20 g/mol. Its IUPAC name is methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[6-(5-ethylthiophen-2-yl)-12-fluoro-3-[2-[(2S)-1-[(2S)-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]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[6-(5-ethylthiophen-2-yl)-12-fluoro-3-[2-[(2S)-1-[(2S)-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]-2-oxoethyl]carbamate
• PubChem CID: 122527651
• Molecular Formula: C53H62FN9O8S
• Molecular Weight: 1004.20 g/mol
• Exact Mass: 1003.44
• IUPAC Name: methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[6-(5-ethylthiophen-2-yl)-12-fluoro-3-[2-[(2S)-1-[(2S)-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]-2-oxoethyl]carbamate
• SMILES: CCc1ccc(C2Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-c3c(F)c4cc(-c5cnc([C@@H]6CCCN6C(=O)C(NC(=O)OC)C6C[C@@H](C)O[C@@H](C)C6)[nH]5)ccc4n32)s1
• InChI: InChI=1S/C53H62FN9O8S/c1-8-33-15-18-42(72-33)51-63-38-17-14-30(36-25-55-48(57-36)40-12-10-20-62(40)50(65)45(60-53(67)69-7)32-21-28(4)70-29(5)22-32)23-35(38)43(54)46(63)34-16-13-31(24-41(34)71-51)37-26-56-47(58-37)39-11-9-19-61(39)49(64)44(27(2)3)59-52(66)68-6/h13-18,23-29,32,39-40,44-45,51H,8-12,19-22H2,1-7H3,(H,55,57)(H,56,58)(H,59,66)(H,60,67)/t28-,29+,32?,39-,40-,44-,45?,51?/m0/s1
• InChIKey: MBBSLDIWRLIQIV-CTFFZGLJSA-N
• XLogP: 9.43
• TPSA: 198.03 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	1004.20
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[6-(5-ethylthiophen-2-yl)-12-fluoro-3-[2-[(2S)-1-[(2S)-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]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[6-(5-ethylthiophen-2-yl)-12-fluoro-3-[2-[(2S)-1-[(2S)-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]-2-oxoethyl]carbamate (CID 122527651) is methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[6-(5-ethylthiophen-2-yl)-12-fluoro-3-[2-[(2S)-1-[(2S)-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]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[6-(5-ethylthiophen-2-yl)-12-fluoro-3-[2-[(2S)-1-[(2S)-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]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[6-(5-ethylthiophen-2-yl)-12-fluoro-3-[2-[(2S)-1-[(2S)-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]-2-oxoethyl]carbamate is CCc1ccc(C2Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-c3c(F)c4cc(-c5cnc([C@@H]6CCCN6C(=O)C(NC(=O)OC)C6C[C@@H](C)O[C@@H](C)C6)[nH]5)ccc4n32)s1.

What is the InChIKey of methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[6-(5-ethylthiophen-2-yl)-12-fluoro-3-[2-[(2S)-1-[(2S)-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]-2-oxoethyl]carbamate?

The InChIKey is MBBSLDIWRLIQIV-CTFFZGLJSA-N. The full InChI is InChI=1S/C53H62FN9O8S/c1-8-33-15-18-42(72-33)51-63-38-17-14-30(36-25-55-48(57-36)40-12-10-20-62(40)50(65)45(60-53(67)69-7)32-21-28(4)70-29(5)22-32)23-35(38)43(54)46(63)34-16-13-31(24-41(34)71-51)37-26-56-47(58-37)39-11-9-19-61(39)49(64)44(27(2)3)59-52(66)68-6/h13-18,23-29,32,39-40,44-45,51H,8-12,19-22H2,1-7H3,(H,55,57)(H,56,58)(H,59,66)(H,60,67)/t28-,29+,32?,39-,40-,44-,45?,51?/m0/s1.

What are the key properties of methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[6-(5-ethylthiophen-2-yl)-12-fluoro-3-[2-[(2S)-1-[(2S)-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]-2-oxoethyl]carbamate?

methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[6-(5-ethylthiophen-2-yl)-12-fluoro-3-[2-[(2S)-1-[(2S)-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]-2-oxoethyl]carbamate has a molecular weight of 1004.20 g/mol, XLogP of 9.43, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[6-(5-ethylthiophen-2-yl)-12-fluoro-3-[2-[(2S)-1-[(2S)-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]-2-oxoethyl]carbamate is sourced from PubChem (CID 122527651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).