methyl N-[1-[2-[[[(Z)-1-[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]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H59N9O7 — CID 144563524

About methyl N-[1-[2-[[[(Z)-1-[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]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[[[(Z)-1-[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]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144563524) has the molecular formula C47H59N9O7 and a molecular weight of 862.04 g/mol. Its IUPAC name is methyl N-[1-[2-[[[(Z)-1-[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]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[[[(Z)-1-[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]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144563524
• Molecular Formula: C47H59N9O7
• Molecular Weight: 862.04 g/mol
• Exact Mass: 861.45
• IUPAC Name: methyl N-[1-[2-[[[(Z)-1-[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]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=N/C=C(\NCC1CCCN1C(=O)C(NC(=O)OC)C(C)C)c1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)c3ncoc23)c2c1C1CCC2C1
• InChI: InChI=1S/C47H59N9O7/c1-25(2)39(53-46(59)61-6)44(57)55-18-8-10-29(55)21-49-34(22-48-5)32-16-14-30(37-27-12-13-28(20-27)38(32)37)31-15-17-33(41-42(31)63-24-51-41)35-23-50-43(52-35)36-11-9-19-56(36)45(58)40(26(3)4)54-47(60)62-7/h14-17,22-29,36,39-40,49H,5,8-13,18-21H2,1-4,6-7H3,(H,50,52)(H,53,59)(H,54,60)/b34-22-
• InChIKey: ZWJZABRKUSLCKW-VQNDASPWSA-N
• XLogP: 7.25
• TPSA: 196.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.04
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[[[(Z)-1-[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]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[[[(Z)-1-[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]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144563524) is methyl N-[1-[2-[[[(Z)-1-[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]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[[[(Z)-1-[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]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[[[(Z)-1-[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]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=N/C=C(\NCC1CCCN1C(=O)C(NC(=O)OC)C(C)C)c1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)c3ncoc23)c2c1C1CCC2C1.

What is the InChIKey of methyl N-[1-[2-[[[(Z)-1-[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]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZWJZABRKUSLCKW-VQNDASPWSA-N. The full InChI is InChI=1S/C47H59N9O7/c1-25(2)39(53-46(59)61-6)44(57)55-18-8-10-29(55)21-49-34(22-48-5)32-16-14-30(37-27-12-13-28(20-27)38(32)37)31-15-17-33(41-42(31)63-24-51-41)35-23-50-43(52-35)36-11-9-19-56(36)45(58)40(26(3)4)54-47(60)62-7/h14-17,22-29,36,39-40,49H,5,8-13,18-21H2,1-4,6-7H3,(H,50,52)(H,53,59)(H,54,60)/b34-22-.

What are the key properties of methyl N-[1-[2-[[[(Z)-1-[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]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[[[(Z)-1-[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]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 862.04 g/mol, XLogP of 7.25, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[[[(Z)-1-[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]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144563524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).