methyl N-[1-[2-[5-[6-[[4-(difluoromethoxy)phenyl]methyl]-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

C51H57F2N9O8 — CID 123638651

About methyl N-[1-[2-[5-[6-[[4-(difluoromethoxy)phenyl]methyl]-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-[[4-(difluoromethoxy)phenyl]methyl]-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 123638651) has the molecular formula C51H57F2N9O8 and a molecular weight of 962.07 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[[4-(difluoromethoxy)phenyl]methyl]-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-[[4-(difluoromethoxy)phenyl]methyl]-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: 123638651
• Molecular Formula: C51H57F2N9O8
• Molecular Weight: 962.07 g/mol
• Exact Mass: 961.43
• IUPAC Name: methyl N-[1-[2-[5-[6-[[4-(difluoromethoxy)phenyl]methyl]-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(Cc2ccc(OC(F)F)cc2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C51H57F2N9O8/c1-27(2)43(58-50(65)67-5)47(63)60-19-7-9-38(60)45-54-25-35(56-45)30-14-18-37-32(22-30)23-40-34-17-13-31(24-41(34)70-42(62(37)40)21-29-11-15-33(16-12-29)69-49(52)53)36-26-55-46(57-36)39-10-8-20-61(39)48(64)44(28(3)4)59-51(66)68-6/h11-18,22-28,38-39,42-44,49H,7-10,19-21H2,1-6H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)
• InChIKey: KYDMSPPOAGUSDP-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 198.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.07
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[[4-(difluoromethoxy)phenyl]methyl]-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-[[4-(difluoromethoxy)phenyl]methyl]-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 123638651) is methyl N-[1-[2-[5-[6-[[4-(difluoromethoxy)phenyl]methyl]-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-[[4-(difluoromethoxy)phenyl]methyl]-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-[[4-(difluoromethoxy)phenyl]methyl]-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(Cc2ccc(OC(F)F)cc2)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-[[4-(difluoromethoxy)phenyl]methyl]-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 KYDMSPPOAGUSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57F2N9O8/c1-27(2)43(58-50(65)67-5)47(63)60-19-7-9-38(60)45-54-25-35(56-45)30-14-18-37-32(22-30)23-40-34-17-13-31(24-41(34)70-42(62(37)40)21-29-11-15-33(16-12-29)69-49(52)53)36-26-55-46(57-36)39-10-8-20-61(39)48(64)44(28(3)4)59-51(66)68-6/h11-18,22-28,38-39,42-44,49H,7-10,19-21H2,1-6H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66).

What are the key properties of methyl N-[1-[2-[5-[6-[[4-(difluoromethoxy)phenyl]methyl]-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-[[4-(difluoromethoxy)phenyl]methyl]-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 962.07 g/mol, XLogP of 8.91, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-[[4-(difluoromethoxy)phenyl]methyl]-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 123638651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).