methyl N-[2-[2-[17-[2-[1-butanoyl-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C45H47N7O6 — CID 123187226

About methyl N-[2-[2-[17-[2-[1-butanoyl-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[17-[2-[1-butanoyl-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123187226) has the molecular formula C45H47N7O6 and a molecular weight of 781.91 g/mol. Its IUPAC name is methyl N-[2-[2-[17-[2-[1-butanoyl-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[17-[2-[1-butanoyl-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 123187226
• Molecular Formula: C45H47N7O6
• Molecular Weight: 781.91 g/mol
• Exact Mass: 781.36
• IUPAC Name: methyl N-[2-[2-[17-[2-[1-butanoyl-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCC(=O)N1CC(COC)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C6CCCN6C(=O)C(NC(=O)OC)c6ccccc6)nc54)cc2-3)[nH]1
• InChI: InChI=1S/C45H47N7O6/c1-4-9-39(53)52-23-26(24-56-2)18-37(52)42-46-22-35(48-42)29-13-15-31-30(19-29)25-58-38-21-32-28(20-33(31)38)14-16-34-41(32)49-43(47-34)36-12-8-17-51(36)44(54)40(50-45(55)57-3)27-10-6-5-7-11-27/h5-7,10-11,13-16,19-22,26,36-37,40H,4,8-9,12,17-18,23-25H2,1-3H3,(H,46,48)(H,47,49)(H,50,55)
• InChIKey: AQHMSZFAKKAJRY-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 154.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.91
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[17-[2-[1-butanoyl-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[17-[2-[1-butanoyl-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 123187226) is methyl N-[2-[2-[17-[2-[1-butanoyl-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[17-[2-[1-butanoyl-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[17-[2-[1-butanoyl-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CCCC(=O)N1CC(COC)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C6CCCN6C(=O)C(NC(=O)OC)c6ccccc6)nc54)cc2-3)[nH]1.

What is the InChIKey of methyl N-[2-[2-[17-[2-[1-butanoyl-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is AQHMSZFAKKAJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N7O6/c1-4-9-39(53)52-23-26(24-56-2)18-37(52)42-46-22-35(48-42)29-13-15-31-30(19-29)25-58-38-21-32-28(20-33(31)38)14-16-34-41(32)49-43(47-34)36-12-8-17-51(36)44(54)40(50-45(55)57-3)27-10-6-5-7-11-27/h5-7,10-11,13-16,19-22,26,36-37,40H,4,8-9,12,17-18,23-25H2,1-3H3,(H,46,48)(H,47,49)(H,50,55).

What are the key properties of methyl N-[2-[2-[17-[2-[1-butanoyl-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[2-[17-[2-[1-butanoyl-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 781.91 g/mol, XLogP of 7.76, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[17-[2-[1-butanoyl-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123187226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).