methyl N-[2-[2-[5-[6-[6-[5-[2-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C57H64N8O5S — CID 123560169

About methyl N-[2-[2-[5-[6-[6-[5-[2-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

methyl N-[2-[2-[5-[6-[6-[5-[2-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 123560169) has the molecular formula C57H64N8O5S and a molecular weight of 973.26 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[6-[6-[5-[2-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[6-[6-[5-[2-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 123560169
• Molecular Formula: C57H64N8O5S
• Molecular Weight: 973.26 g/mol
• Exact Mass: 972.47
• IUPAC Name: methyl N-[2-[2-[5-[6-[6-[5-[2-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(N)C6CCCCC6)[nH]5)s4)c4c3C3CCC4C3)c3c4ccc(o4)c23)[nH]1)C1CCCCC1
• InChI: InChI=1S/C57H64N8O5S/c1-69-57(68)63-52(32-12-6-3-7-13-32)56(67)65-27-9-15-42(65)53-59-29-39(61-53)37-20-18-36(49-43-22-23-44(70-43)50(37)49)35-19-21-38(48-34-17-16-33(28-34)47(35)48)45-24-25-46(71-45)40-30-60-54(62-40)41-14-8-26-64(41)55(66)51(58)31-10-4-2-5-11-31/h18-25,29-34,41-42,51-52H,2-17,26-28,58H2,1H3,(H,59,61)(H,60,62)(H,63,68)
• InChIKey: IDWYIJUNVIDGIX-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 175.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.26
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[6-[6-[5-[2-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[6-[6-[5-[2-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 123560169) is methyl N-[2-[2-[5-[6-[6-[5-[2-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[6-[6-[5-[2-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[6-[6-[5-[2-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(N)C6CCCCC6)[nH]5)s4)c4c3C3CCC4C3)c3c4ccc(o4)c23)[nH]1)C1CCCCC1.

What is the InChIKey of methyl N-[2-[2-[5-[6-[6-[5-[2-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is IDWYIJUNVIDGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64N8O5S/c1-69-57(68)63-52(32-12-6-3-7-13-32)56(67)65-27-9-15-42(65)53-59-29-39(61-53)37-20-18-36(49-43-22-23-44(70-43)50(37)49)35-19-21-38(48-34-17-16-33(28-34)47(35)48)45-24-25-46(71-45)40-30-60-54(62-40)41-14-8-26-64(41)55(66)51(58)31-10-4-2-5-11-31/h18-25,29-34,41-42,51-52H,2-17,26-28,58H2,1H3,(H,59,61)(H,60,62)(H,63,68).

What are the key properties of methyl N-[2-[2-[5-[6-[6-[5-[2-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

methyl N-[2-[2-[5-[6-[6-[5-[2-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 973.26 g/mol, XLogP of 12.10, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[6-[6-[5-[2-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 123560169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).