methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H55N9O7 — CID 90053985

About methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90053985) has the molecular formula C46H55N9O7 and a molecular weight of 846.00 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90053985
• Molecular Formula: C46H55N9O7
• Molecular Weight: 846.00 g/mol
• Exact Mass: 845.42
• IUPAC Name: methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4ncoc34)c3c2C2CCC3C2)[nH]1)C(C)C
• InChI: InChI=1S/C46H55N9O7/c1-23(2)37(52-45(58)60-5)43(56)54-17-7-9-33(54)41-47-20-31(50-41)29-15-13-27(35-25-11-12-26(19-25)36(29)35)28-14-16-30(39-40(28)62-22-49-39)32-21-48-42(51-32)34-10-8-18-55(34)44(57)38(24(3)4)53-46(59)61-6/h13-16,20-26,33-34,37-38H,7-12,17-19H2,1-6H3,(H,47,50)(H,48,51)(H,52,58)(H,53,59)
• InChIKey: ZDBNKGBDHADPHD-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 200.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.00
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90053985) is methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-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-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4ncoc34)c3c2C2CCC3C2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZDBNKGBDHADPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N9O7/c1-23(2)37(52-45(58)60-5)43(56)54-17-7-9-33(54)41-47-20-31(50-41)29-15-13-27(35-25-11-12-26(19-25)36(29)35)28-14-16-30(39-40(28)62-22-49-39)32-21-48-42(51-32)34-10-8-18-55(34)44(57)38(24(3)4)53-46(59)61-6/h13-16,20-26,33-34,37-38H,7-12,17-19H2,1-6H3,(H,47,50)(H,48,51)(H,52,58)(H,53,59).

What are the key properties of methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 846.00 g/mol, XLogP of 7.73, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90053985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).