methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-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

C51H63N9O7 — CID 123633433

About methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-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-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-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 123633433) has the molecular formula C51H63N9O7 and a molecular weight of 914.12 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-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-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-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: 123633433
• Molecular Formula: C51H63N9O7
• Molecular Weight: 914.12 g/mol
• Exact Mass: 913.49
• IUPAC Name: methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-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: COCCCOC1=CC(C2Oc3cc(-c4cnc(C5CCCN5C(=O)C(N)C(C)C)[nH]4)ccc3-c3cc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc4n32)CC=C1
• InChI: InChI=1S/C51H63N9O7/c1-29(2)44(52)48(61)58-19-8-13-40(58)46-54-28-38(56-46)32-15-17-36-42-25-34-23-31(37-27-53-47(55-37)41-14-9-20-59(41)49(62)45(30(3)4)57-51(63)65-6)16-18-39(34)60(42)50(67-43(36)26-32)33-11-7-12-35(24-33)66-22-10-21-64-5/h7,12,15-18,23-30,33,40-41,44-45,50H,8-11,13-14,19-22,52H2,1-6H3,(H,53,55)(H,54,56)(H,57,63)
• InChIKey: UDIQKAXFKQBKBW-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 194.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.12
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-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-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-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 123633433) is methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-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-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-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-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-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 COCCCOC1=CC(C2Oc3cc(-c4cnc(C5CCCN5C(=O)C(N)C(C)C)[nH]4)ccc3-c3cc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc4n32)CC=C1.

What is the InChIKey of methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-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 UDIQKAXFKQBKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63N9O7/c1-29(2)44(52)48(61)58-19-8-13-40(58)46-54-28-38(56-46)32-15-17-36-42-25-34-23-31(37-27-53-47(55-37)41-14-9-20-59(41)49(62)45(30(3)4)57-51(63)65-6)16-18-39(34)60(42)50(67-43(36)26-32)33-11-7-12-35(24-33)66-22-10-21-64-5/h7,12,15-18,23-30,33,40-41,44-45,50H,8-11,13-14,19-22,52H2,1-6H3,(H,53,55)(H,54,56)(H,57,63).

What are the key properties of methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-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-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-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 914.12 g/mol, XLogP of 8.18, 15 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-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-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 123633433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).