methyl N-[1-[2-[5-[10-[2-[2-[3-hydroxy-4-(methoxymethylamino)-5-methylhexyl]cyclopentyl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C58H68N8O6 — CID 123474959

About methyl N-[1-[2-[5-[10-[2-[2-[3-hydroxy-4-(methoxymethylamino)-5-methylhexyl]cyclopentyl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[10-[2-[2-[3-hydroxy-4-(methoxymethylamino)-5-methylhexyl]cyclopentyl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123474959) has the molecular formula C58H68N8O6 and a molecular weight of 973.23 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[10-[2-[2-[3-hydroxy-4-(methoxymethylamino)-5-methylhexyl]cyclopentyl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[10-[2-[2-[3-hydroxy-4-(methoxymethylamino)-5-methylhexyl]cyclopentyl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123474959
• Molecular Formula: C58H68N8O6
• Molecular Weight: 973.23 g/mol
• Exact Mass: 972.53
• IUPAC Name: methyl N-[1-[2-[5-[10-[2-[2-[3-hydroxy-4-(methoxymethylamino)-5-methylhexyl]cyclopentyl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCNC(C(C)C)C(O)CCC1CCCC1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(-c4ccccc4)cc3)Oc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1
• InChI: InChI=1S/C58H68N8O6/c1-34(2)52(61-33-70-5)50(67)26-23-38-14-10-15-43(38)54-59-31-45(62-54)40-22-25-47-42(28-40)29-49-44-24-21-41(30-51(44)72-57(66(47)49)39-19-17-37(18-20-39)36-12-8-7-9-13-36)46-32-60-55(63-46)48-16-11-27-65(48)56(68)53(35(3)4)64-58(69)71-6/h7-9,12-13,17-22,24-25,28-32,34-35,38,43,48,50,52-53,57,61,67H,10-11,14-16,23,26-27,33H2,1-6H3,(H,59,62)(H,60,63)(H,64,69)
• InChIKey: CRQFJEPGXGAWIX-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 171.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.23
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[10-[2-[2-[3-hydroxy-4-(methoxymethylamino)-5-methylhexyl]cyclopentyl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[10-[2-[2-[3-hydroxy-4-(methoxymethylamino)-5-methylhexyl]cyclopentyl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123474959) is methyl N-[1-[2-[5-[10-[2-[2-[3-hydroxy-4-(methoxymethylamino)-5-methylhexyl]cyclopentyl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-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-[10-[2-[2-[3-hydroxy-4-(methoxymethylamino)-5-methylhexyl]cyclopentyl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[10-[2-[2-[3-hydroxy-4-(methoxymethylamino)-5-methylhexyl]cyclopentyl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCNC(C(C)C)C(O)CCC1CCCC1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(-c4ccccc4)cc3)Oc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1.

What is the InChIKey of methyl N-[1-[2-[5-[10-[2-[2-[3-hydroxy-4-(methoxymethylamino)-5-methylhexyl]cyclopentyl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CRQFJEPGXGAWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68N8O6/c1-34(2)52(61-33-70-5)50(67)26-23-38-14-10-15-43(38)54-59-31-45(62-54)40-22-25-47-42(28-40)29-49-44-24-21-41(30-51(44)72-57(66(47)49)39-19-17-37(18-20-39)36-12-8-7-9-13-36)46-32-60-55(63-46)48-16-11-27-65(48)56(68)53(35(3)4)64-58(69)71-6/h7-9,12-13,17-22,24-25,28-32,34-35,38,43,48,50,52-53,57,61,67H,10-11,14-16,23,26-27,33H2,1-6H3,(H,59,62)(H,60,63)(H,64,69).

What are the key properties of methyl N-[1-[2-[5-[10-[2-[2-[3-hydroxy-4-(methoxymethylamino)-5-methylhexyl]cyclopentyl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[10-[2-[2-[3-hydroxy-4-(methoxymethylamino)-5-methylhexyl]cyclopentyl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 973.23 g/mol, XLogP of 10.98, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[10-[2-[2-[3-hydroxy-4-(methoxymethylamino)-5-methylhexyl]cyclopentyl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123474959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).