methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[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

C51H58N10O7S — CID 126513159

About methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[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-cyclopropyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[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 126513159) has the molecular formula C51H58N10O7S and a molecular weight of 955.15 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[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-cyclopropyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[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: 126513159
• Molecular Formula: C51H58N10O7S
• Molecular Weight: 955.15 g/mol
• Exact Mass: 954.42
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[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)NC(C(=O)N1C2C[C@@H]2C[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cnc(C4CC4)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(C)c3-2)[nH]1)C(C)C
• InChI: InChI=1S/C51H58N10O7S/c1-24(2)42(57-50(64)66-6)47(62)59-14-8-9-35(59)44-52-22-33(56-44)29-15-26(5)41-37-18-30-16-28(12-13-34(30)61(37)49(68-39(41)20-29)40-23-54-46(69-40)27-10-11-27)32-21-53-45(55-32)38-19-31-17-36(31)60(38)48(63)43(25(3)4)58-51(65)67-7/h12-13,15-16,18,20-25,27,31,35-36,38,42-43,49H,8-11,14,17,19H2,1-7H3,(H,52,56)(H,53,55)(H,57,64)(H,58,65)/t31-,35+,36?,38+,42+,43?,49?/m1/s1
• InChIKey: FSYAVXKEKPFXBW-AGIVYKKBSA-N
• XLogP: 8.76
• TPSA: 201.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.15
LogP ≤ 5	8.76
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-cyclopropyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[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-cyclopropyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[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 126513159) is methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[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-cyclopropyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[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-cyclopropyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[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)NC(C(=O)N1C2C[C@@H]2C[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cnc(C4CC4)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(C)c3-2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[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 FSYAVXKEKPFXBW-AGIVYKKBSA-N. The full InChI is InChI=1S/C51H58N10O7S/c1-24(2)42(57-50(64)66-6)47(62)59-14-8-9-35(59)44-52-22-33(56-44)29-15-26(5)41-37-18-30-16-28(12-13-34(30)61(37)49(68-39(41)20-29)40-23-54-46(69-40)27-10-11-27)32-21-53-45(55-32)38-19-31-17-36(31)60(38)48(63)43(25(3)4)58-51(65)67-7/h12-13,15-16,18,20-25,27,31,35-36,38,42-43,49H,8-11,14,17,19H2,1-7H3,(H,52,56)(H,53,55)(H,57,64)(H,58,65)/t31-,35+,36?,38+,42+,43?,49?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[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-cyclopropyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[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 955.15 g/mol, XLogP of 8.76, 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-cyclopropyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[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 126513159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).