methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C53H56FN9O8S — CID 122527543

About methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 122527543) has the molecular formula C53H56FN9O8S and a molecular weight of 998.15 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 122527543
• Molecular Formula: C53H56FN9O8S
• Molecular Weight: 998.15 g/mol
• Exact Mass: 997.40
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cc4ccccc4s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc3-2)[nH]1)C(C)C
• InChI: InChI=1S/C53H56FN9O8S/c1-28(2)45(59-52(66)68-3)49(64)62-27-34(54)24-41(62)48-56-25-36(58-48)30-12-14-38-33(20-30)21-40-35-13-11-31(22-42(35)71-51(63(38)40)44-23-32-8-5-6-10-43(32)72-44)37-26-55-47(57-37)39-9-7-17-61(39)50(65)46(60-53(67)69-4)29-15-18-70-19-16-29/h5-6,8,10-14,20-23,25-26,28-29,34,39,41,45-46,51H,7,9,15-19,24,27H2,1-4H3,(H,55,57)(H,56,58)(H,59,66)(H,60,67)/t34-,39+,41+,45+,46+,51?/m1/s1
• InChIKey: OEBJNZWENMBBNQ-MJWNNXRMSA-N
• XLogP: 9.05
• TPSA: 198.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.15
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 122527543) is methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

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

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cc4ccccc4s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc3-2)[nH]1)C(C)C.

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

The InChIKey is OEBJNZWENMBBNQ-MJWNNXRMSA-N. The full InChI is InChI=1S/C53H56FN9O8S/c1-28(2)45(59-52(66)68-3)49(64)62-27-34(54)24-41(62)48-56-25-36(58-48)30-12-14-38-33(20-30)21-40-35-13-11-31(22-42(35)71-51(63(38)40)44-23-32-8-5-6-10-43(32)72-44)37-26-55-47(57-37)39-9-7-17-61(39)50(65)46(60-53(67)69-4)29-15-18-70-19-16-29/h5-6,8,10-14,20-23,25-26,28-29,34,39,41,45-46,51H,7,9,15-19,24,27H2,1-4H3,(H,55,57)(H,56,58)(H,59,66)(H,60,67)/t34-,39+,41+,45+,46+,51?/m1/s1.

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

methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 998.15 g/mol, XLogP of 9.05, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 122527543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).