methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-2H-imidazol-4-yl]-6-propyl-2,3,4,6-tetrahydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H59N9O5 — CID 123235347

About methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-2H-imidazol-4-yl]-6-propyl-2,3,4,6-tetrahydro-1H-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-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-2H-imidazol-4-yl]-6-propyl-2,3,4,6-tetrahydro-1H-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 123235347) has the molecular formula C44H59N9O5 and a molecular weight of 794.01 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-2H-imidazol-4-yl]-6-propyl-2,3,4,6-tetrahydro-1H-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-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-2H-imidazol-4-yl]-6-propyl-2,3,4,6-tetrahydro-1H-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: 123235347
• Molecular Formula: C44H59N9O5
• Molecular Weight: 794.01 g/mol
• Exact Mass: 793.46
• IUPAC Name: methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-2H-imidazol-4-yl]-6-propyl-2,3,4,6-tetrahydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC1OC2=C(CCC(C3=NC(C4CCCN4C(=O)C(N)C(C)C)N=C3)C2)c2cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc3n21
• InChI: InChI=1S/C44H59N9O5/c1-7-10-37-53-32-16-14-26(30-22-46-41(48-30)34-12-9-18-52(34)43(55)39(25(4)5)50-44(56)57-6)19-28(32)20-35(53)29-15-13-27(21-36(29)58-37)31-23-47-40(49-31)33-11-8-17-51(33)42(54)38(45)24(2)3/h14,16,19-20,22-25,27,33-34,37-40H,7-13,15,17-18,21,45H2,1-6H3,(H,46,48)(H,50,56)
• InChIKey: GTCXMFZVKHMWDS-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 172.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.01
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-2H-imidazol-4-yl]-6-propyl-2,3,4,6-tetrahydro-1H-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-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-2H-imidazol-4-yl]-6-propyl-2,3,4,6-tetrahydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123235347) is methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-2H-imidazol-4-yl]-6-propyl-2,3,4,6-tetrahydro-1H-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-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-2H-imidazol-4-yl]-6-propyl-2,3,4,6-tetrahydro-1H-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-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-2H-imidazol-4-yl]-6-propyl-2,3,4,6-tetrahydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCC1OC2=C(CCC(C3=NC(C4CCCN4C(=O)C(N)C(C)C)N=C3)C2)c2cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc3n21.

What is the InChIKey of methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-2H-imidazol-4-yl]-6-propyl-2,3,4,6-tetrahydro-1H-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 GTCXMFZVKHMWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59N9O5/c1-7-10-37-53-32-16-14-26(30-22-46-41(48-30)34-12-9-18-52(34)43(55)39(25(4)5)50-44(56)57-6)19-28(32)20-35(53)29-15-13-27(21-36(29)58-37)31-23-47-40(49-31)33-11-8-17-51(33)42(54)38(45)24(2)3/h14,16,19-20,22-25,27,33-34,37-40H,7-13,15,17-18,21,45H2,1-6H3,(H,46,48)(H,50,56).

What are the key properties of methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-2H-imidazol-4-yl]-6-propyl-2,3,4,6-tetrahydro-1H-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-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-2H-imidazol-4-yl]-6-propyl-2,3,4,6-tetrahydro-1H-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 794.01 g/mol, XLogP of 6.74, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-2H-imidazol-4-yl]-6-propyl-2,3,4,6-tetrahydro-1H-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 123235347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).