methyl N-[1-[(2S)-4-fluoro-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H51F2N9O7 — CID 66837202

About methyl N-[1-[(2S)-4-fluoro-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-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-[(2S)-4-fluoro-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-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 66837202) has the molecular formula C44H51F2N9O7 and a molecular weight of 855.94 g/mol. Its IUPAC name is methyl N-[1-[(2S)-4-fluoro-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-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-[(2S)-4-fluoro-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-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: 66837202
• Molecular Formula: C44H51F2N9O7
• Molecular Weight: 855.94 g/mol
• Exact Mass: 855.39
• IUPAC Name: methyl N-[1-[(2S)-4-fluoro-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-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)N1CC(F)C[C@H]1c1ncc(-c2ccc3c(c2)c(F)c2n3C(C)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)C(C)C
• InChI: InChI=1S/C44H51F2N9O7/c1-21(2)36(51-43(58)60-6)41(56)53-14-8-9-32(53)39-47-19-30(49-39)25-10-12-27-34(16-25)62-23(5)55-31-13-11-24(15-28(31)35(46)38(27)55)29-18-48-40(50-29)33-17-26(45)20-54(33)42(57)37(22(3)4)52-44(59)61-7/h10-13,15-16,18-19,21-23,26,32-33,36-37H,8-9,14,17,20H2,1-7H3,(H,47,49)(H,48,50)(H,51,58)(H,52,59)/t23?,26?,32-,33-,36-,37?/m0/s1
• InChIKey: GDASJGBOVYFJNY-BYFMJASSSA-N
• XLogP: 7.17
• TPSA: 188.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.94
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-4-fluoro-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-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-[(2S)-4-fluoro-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-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 66837202) is methyl N-[1-[(2S)-4-fluoro-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-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-[(2S)-4-fluoro-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-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-[(2S)-4-fluoro-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-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)N1CC(F)C[C@H]1c1ncc(-c2ccc3c(c2)c(F)c2n3C(C)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-4-fluoro-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-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 GDASJGBOVYFJNY-BYFMJASSSA-N. The full InChI is InChI=1S/C44H51F2N9O7/c1-21(2)36(51-43(58)60-6)41(56)53-14-8-9-32(53)39-47-19-30(49-39)25-10-12-27-34(16-25)62-23(5)55-31-13-11-24(15-28(31)35(46)38(27)55)29-18-48-40(50-29)33-17-26(45)20-54(33)42(57)37(22(3)4)52-44(59)61-7/h10-13,15-16,18-19,21-23,26,32-33,36-37H,8-9,14,17,20H2,1-7H3,(H,47,49)(H,48,50)(H,51,58)(H,52,59)/t23?,26?,32-,33-,36-,37?/m0/s1.

What are the key properties of methyl N-[1-[(2S)-4-fluoro-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-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-[(2S)-4-fluoro-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-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 855.94 g/mol, XLogP of 7.17, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-4-fluoro-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-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 66837202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).