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

C46H56N8O7 — CID 159359547

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

methyl N-[(2S)-1-[(2S)-2-[4-[10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,6-dimethylindolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159359547) has the molecular formula C46H56N8O7 and a molecular weight of 833.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,6-dimethylindolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,6-dimethylindolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 159359547
• Molecular Formula: C46H56N8O7
• Molecular Weight: 833.00 g/mol
• Exact Mass: 832.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,6-dimethylindolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)OC(C)(C)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)C1)C(C)C
• InChI: InChI=1S/C46H56N8O7/c1-25(2)39(50-44(57)59-7)42(55)52-17-9-11-35(52)32-20-30(23-47-32)27-13-15-31-37-21-29-19-28(14-16-34(29)54(37)46(5,6)61-38(31)22-27)33-24-48-41(49-33)36-12-10-18-53(36)43(56)40(26(3)4)51-45(58)60-8/h13-16,19,21-26,35-36,39-40H,9-12,17-18,20H2,1-8H3,(H,48,49)(H,50,57)(H,51,58)/t35-,36-,39-,40-/m0/s1
• InChIKey: LIIXZJQJJDKAHS-KEAHXZLPSA-N
• XLogP: 7.38
• TPSA: 172.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.00
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,6-dimethylindolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,6-dimethylindolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159359547) is methyl N-[(2S)-1-[(2S)-2-[4-[10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,6-dimethylindolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-[10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,6-dimethylindolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,6-dimethylindolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)OC(C)(C)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,6-dimethylindolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LIIXZJQJJDKAHS-KEAHXZLPSA-N. The full InChI is InChI=1S/C46H56N8O7/c1-25(2)39(50-44(57)59-7)42(55)52-17-9-11-35(52)32-20-30(23-47-32)27-13-15-31-37-21-29-19-28(14-16-34(29)54(37)46(5,6)61-38(31)22-27)33-24-48-41(49-33)36-12-10-18-53(36)43(56)40(26(3)4)51-45(58)60-8/h13-16,19,21-26,35-36,39-40H,9-12,17-18,20H2,1-8H3,(H,48,49)(H,50,57)(H,51,58)/t35-,36-,39-,40-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,6-dimethylindolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[4-[10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,6-dimethylindolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 833.00 g/mol, XLogP of 7.38, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,6-dimethylindolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159359547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).