methyl N-[(2S)-1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2R)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate

C54H61F2N9O8S — CID 90299525

About methyl N-[(2S)-1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2R)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2R)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90299525) has the molecular formula C54H61F2N9O8S and a molecular weight of 1034.20 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2R)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2R)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90299525
• Molecular Formula: C54H61F2N9O8S
• Molecular Weight: 1034.20 g/mol
• Exact Mass: 1033.43
• IUPAC Name: methyl N-[(2S)-1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2R)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(C4CC4)s3)Oc3cc(-c4cnc(C5CCCN5C(=O)[C@H](NC(=O)OC)C(C)(C)F)[nH]4)cc(F)c3-2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C54H61F2N9O8S/c1-27-19-33(20-28(2)72-27)45(61-52(68)70-5)49(66)63-17-7-9-38(63)47-57-25-35(59-47)30-13-14-37-32(21-30)23-40-44-34(55)22-31(24-41(44)73-51(65(37)40)43-16-15-42(74-43)29-11-12-29)36-26-58-48(60-36)39-10-8-18-64(39)50(67)46(54(3,4)56)62-53(69)71-6/h13-16,21-29,33,38-39,45-46,51H,7-12,17-20H2,1-6H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69)/t27-,28+,33?,38-,39?,45+,46+,51?/m1/s1
• InChIKey: LFOCASWWCICWOF-KTWBVJJBSA-N
• XLogP: 9.83
• TPSA: 198.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.20
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2R)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate (CID 90299525) is methyl N-[(2S)-1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2R)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2R)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2R)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(C4CC4)s3)Oc3cc(-c4cnc(C5CCCN5C(=O)[C@H](NC(=O)OC)C(C)(C)F)[nH]4)cc(F)c3-2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1.

What is the InChIKey of methyl N-[(2S)-1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2R)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LFOCASWWCICWOF-KTWBVJJBSA-N. The full InChI is InChI=1S/C54H61F2N9O8S/c1-27-19-33(20-28(2)72-27)45(61-52(68)70-5)49(66)63-17-7-9-38(63)47-57-25-35(59-47)30-13-14-37-32(21-30)23-40-44-34(55)22-31(24-41(44)73-51(65(37)40)43-16-15-42(74-43)29-11-12-29)36-26-58-48(60-36)39-10-8-18-64(39)50(67)46(54(3,4)56)62-53(69)71-6/h13-16,21-29,33,38-39,45-46,51H,7-12,17-20H2,1-6H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69)/t27-,28+,33?,38-,39?,45+,46+,51?/m1/s1.

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

methyl N-[(2S)-1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2R)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1034.20 g/mol, XLogP of 9.83, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2R)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90299525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).