methyl N-[2-[2-[17-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C47H56N8O9 — CID 123836327

About methyl N-[2-[2-[17-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[2-[17-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 123836327) has the molecular formula C47H56N8O9 and a molecular weight of 877.01 g/mol. Its IUPAC name is methyl N-[2-[2-[17-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[17-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 123836327
• Molecular Formula: C47H56N8O9
• Molecular Weight: 877.01 g/mol
• Exact Mass: 876.42
• IUPAC Name: methyl N-[2-[2-[17-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COCC1CC(c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c(C7CCC(C)N7C(=O)CNC(=O)OC)nc65)cc3-4)[nH]2)N(C(=O)C(NC(=O)OC)C2CC(C)OC(C)C2)C1
• InChI: InChI=1S/C47H56N8O9/c1-24-7-12-37(55(24)40(56)20-49-46(58)61-5)44-50-35-11-9-28-17-34-32-10-8-29(16-31(32)23-63-39(34)18-33(28)42(35)52-44)36-19-48-43(51-36)38-15-27(22-60-4)21-54(38)45(57)41(53-47(59)62-6)30-13-25(2)64-26(3)14-30/h8-11,16-19,24-27,30,37-38,41H,7,12-15,20-23H2,1-6H3,(H,48,51)(H,49,58)(H,50,52)(H,53,59)
• InChIKey: UJVVLWTXLWBJAU-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 202.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.01
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[17-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[17-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 123836327) is methyl N-[2-[2-[17-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[17-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[17-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is COCC1CC(c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c(C7CCC(C)N7C(=O)CNC(=O)OC)nc65)cc3-4)[nH]2)N(C(=O)C(NC(=O)OC)C2CC(C)OC(C)C2)C1.

What is the InChIKey of methyl N-[2-[2-[17-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is UJVVLWTXLWBJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N8O9/c1-24-7-12-37(55(24)40(56)20-49-46(58)61-5)44-50-35-11-9-28-17-34-32-10-8-29(16-31(32)23-63-39(34)18-33(28)42(35)52-44)36-19-48-43(51-36)38-15-27(22-60-4)21-54(38)45(57)41(53-47(59)62-6)30-13-25(2)64-26(3)14-30/h8-11,16-19,24-27,30,37-38,41H,7,12-15,20-23H2,1-6H3,(H,48,51)(H,49,58)(H,50,52)(H,53,59).

What are the key properties of methyl N-[2-[2-[17-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[2-[2-[17-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 877.01 g/mol, XLogP of 6.54, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[17-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 123836327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).