methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H60N10O7S — CID 126513137

About methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 126513137) has the molecular formula C52H60N10O7S and a molecular weight of 969.18 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-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-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126513137
• Molecular Formula: C52H60N10O7S
• Molecular Weight: 969.18 g/mol
• Exact Mass: 968.44
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-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(C)c3c(c2)OC(c2cnc(C4CCC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@H]6CC6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C52H60N10O7S/c1-25(2)43(58-51(65)67-6)48(63)60-15-9-12-36(60)45-53-23-34(57-45)30-16-27(5)42-38-19-31-17-29(13-14-35(31)62(38)50(69-40(42)21-30)41-24-55-47(70-41)28-10-8-11-28)33-22-54-46(56-33)39-20-32-18-37(32)61(39)49(64)44(26(3)4)59-52(66)68-7/h13-14,16-17,19,21-26,28,32,36-37,39,43-44,50H,8-12,15,18,20H2,1-7H3,(H,53,57)(H,54,56)(H,58,65)(H,59,66)/t32-,36+,37?,39+,43+,44+,50?/m1/s1
• InChIKey: DYINLNIWBIVQRC-CPZRYBEASA-N
• XLogP: 9.15
• TPSA: 201.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.18
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-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-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 126513137) is methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-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-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-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-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-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(C)c3c(c2)OC(c2cnc(C4CCC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@H]6CC6N5C(=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-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DYINLNIWBIVQRC-CPZRYBEASA-N. The full InChI is InChI=1S/C52H60N10O7S/c1-25(2)43(58-51(65)67-6)48(63)60-15-9-12-36(60)45-53-23-34(57-45)30-16-27(5)42-38-19-31-17-29(13-14-35(31)62(38)50(69-40(42)21-30)41-24-55-47(70-41)28-10-8-11-28)33-22-54-46(56-33)39-20-32-18-37(32)61(39)49(64)44(26(3)4)59-52(66)68-7/h13-14,16-17,19,21-26,28,32,36-37,39,43-44,50H,8-12,15,18,20H2,1-7H3,(H,53,57)(H,54,56)(H,58,65)(H,59,66)/t32-,36+,37?,39+,43+,44+,50?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 969.18 g/mol, XLogP of 9.15, 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-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126513137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).