methyl N-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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

C49H56N10O7S — CID 172874587

About methyl N-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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 172874587) has the molecular formula C49H56N10O7S and a molecular weight of 929.12 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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: 172874587
• Molecular Formula: C49H56N10O7S
• Molecular Weight: 929.12 g/mol
• Exact Mass: 928.41
• IUPAC Name: methyl N-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)OC(c2cnc(C4CC4)s2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C49H56N10O7S/c1-25(2)40(55-48(62)64-5)45(60)57-17-7-9-35(57)42-50-22-32(53-42)28-14-16-34-30(19-28)20-37-31-15-13-29(21-38(31)66-47(59(34)37)39-24-52-44(67-39)27-11-12-27)33-23-51-43(54-33)36-10-8-18-58(36)46(61)41(26(3)4)56-49(63)65-6/h13-16,19-27,35-36,40-41,47H,7-12,17-18H2,1-6H3,(H,50,53)(H,51,54)(H,55,62)(H,56,63)
• InChIKey: LTSZWQVAHDFPNW-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 201.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.12
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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 172874587) is methyl N-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)OC(c2cnc(C4CC4)s2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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 LTSZWQVAHDFPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N10O7S/c1-25(2)40(55-48(62)64-5)45(60)57-17-7-9-35(57)42-50-22-32(53-42)28-14-16-34-30(19-28)20-37-31-15-13-29(21-38(31)66-47(59(34)37)39-24-52-44(67-39)27-11-12-27)33-23-51-43(54-33)36-10-8-18-58(36)46(61)41(26(3)4)56-49(63)65-6/h13-16,19-27,35-36,40-41,47H,7-12,17-18H2,1-6H3,(H,50,53)(H,51,54)(H,55,62)(H,56,63).

What are the key properties of methyl N-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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 929.12 g/mol, XLogP of 8.45, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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 172874587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).