Methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-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

C₅₁H₅₈FN₉O₇S — CID 76955743

About Methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-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-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-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 76955743) has the molecular formula C₅₁H₅₈FN₉O₇S and a molecular weight of 960.15 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-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-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-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: 76955743
• Molecular Formula: C₅₁H₅₈FN₉O₇S
• Molecular Weight: 960.15 g/mol
• Exact Mass: 959.42
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-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)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cc4c(s2)CCCC4)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C51H58FN9O7S/c1-26(2)43(57-50(64)66-5)47(62)59-17-9-12-36(59)45-53-24-33(55-45)28-15-16-35-31(19-28)21-38-42-32(52)20-30(22-39(42)68-49(61(35)38)41-23-29-11-7-8-14-40(29)69-41)34-25-54-46(56-34)37-13-10-18-60(37)48(63)44(27(3)4)58-51(65)67-6/h15-16,19-27,36-37,43-44,49H,7-14,17-18H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t36-,37-,43-,44-,49?/m0/s1
• InChIKey: VDJWJXORRXACOW-MFXFFEOQSA-N
• XLogP: 9.20
• TPSA: 188.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.15
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of Methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-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-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-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 76955743) is methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-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-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-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-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-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)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cc4c(s2)CCCC4)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.

What is the InChIKey of Methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-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 VDJWJXORRXACOW-MFXFFEOQSA-N. The full InChI is InChI=1S/C51H58FN9O7S/c1-26(2)43(57-50(64)66-5)47(62)59-17-9-12-36(59)45-53-24-33(55-45)28-15-16-35-31(19-28)21-38-42-32(52)20-30(22-39(42)68-49(61(35)38)41-23-29-11-7-8-14-40(29)69-41)34-25-54-46(56-34)37-13-10-18-60(37)48(63)44(27(3)4)58-51(65)67-6/h15-16,19-27,36-37,43-44,49H,7-14,17-18H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t36-,37-,43-,44-,49?/m0/s1.

What are the key properties of Methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-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-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-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 960.15 g/mol, XLogP of 9.20, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-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 76955743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 76955743 — identifiers, structure, computed properties (public domain)

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