methyl N-[1-[2-[5-[6-[1-[2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H54N8O8 — CID 123279170

About methyl N-[1-[2-[5-[6-[1-[2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[1-[2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123279170) has the molecular formula C45H54N8O8 and a molecular weight of 834.97 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[1-[2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-[1-[2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123279170
• Molecular Formula: C45H54N8O8
• Molecular Weight: 834.97 g/mol
• Exact Mass: 834.41
• IUPAC Name: methyl N-[1-[2-[5-[6-[1-[2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(NC(=O)OC)C(=O)N1C(C)CCC1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc(C5CC(COC)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]3)ccc2-4)[nH]1
• InChI: InChI=1S/C45H54N8O8/c1-8-32(49-44(56)59-6)42(54)53-24(4)9-14-35(53)41-47-33-13-11-26-17-31-29-12-10-27(16-28(29)22-61-37(31)18-30(26)39(33)50-41)34-19-46-40(48-34)36-15-25(21-58-5)20-52(36)43(55)38(23(2)3)51-45(57)60-7/h10-13,16-19,23-25,32,35-36,38H,8-9,14-15,20-22H2,1-7H3,(H,46,48)(H,47,50)(H,49,56)(H,51,57)
• InChIKey: YSGFLTYOPVEMOH-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.97
LogP ≤ 5	6.77
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-[1-[2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-[1-[2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123279170) is methyl N-[1-[2-[5-[6-[1-[2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-[1-[2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[1-[2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC(NC(=O)OC)C(=O)N1C(C)CCC1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc(C5CC(COC)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]3)ccc2-4)[nH]1.

What is the InChIKey of methyl N-[1-[2-[5-[6-[1-[2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YSGFLTYOPVEMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N8O8/c1-8-32(49-44(56)59-6)42(54)53-24(4)9-14-35(53)41-47-33-13-11-26-17-31-29-12-10-27(16-28(29)22-61-37(31)18-30(26)39(33)50-41)34-19-46-40(48-34)36-15-25(21-58-5)20-52(36)43(55)38(23(2)3)51-45(57)60-7/h10-13,16-19,23-25,32,35-36,38H,8-9,14-15,20-22H2,1-7H3,(H,46,48)(H,47,50)(H,49,56)(H,51,57).

What are the key properties of methyl N-[1-[2-[5-[6-[1-[2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-[1-[2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 834.97 g/mol, XLogP of 6.77, 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-[1-[2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123279170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).