methyl N-[3-[5-[6-[1-[3-(difluoromethoxy)-2-[(methoxycarbonylamino)methyl]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]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate

C45H50F2N8O8 — CID 123230451

About methyl N-[3-[5-[6-[1-[3-(difluoromethoxy)-2-[(methoxycarbonylamino)methyl]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]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate

methyl N-[3-[5-[6-[1-[3-(difluoromethoxy)-2-[(methoxycarbonylamino)methyl]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]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate (PubChem CID 123230451) has the molecular formula C45H50F2N8O8 and a molecular weight of 868.94 g/mol. Its IUPAC name is methyl N-[3-[5-[6-[1-[3-(difluoromethoxy)-2-[(methoxycarbonylamino)methyl]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]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[5-[6-[1-[3-(difluoromethoxy)-2-[(methoxycarbonylamino)methyl]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]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
• PubChem CID: 123230451
• Molecular Formula: C45H50F2N8O8
• Molecular Weight: 868.94 g/mol
• Exact Mass: 868.37
• IUPAC Name: methyl N-[3-[5-[6-[1-[3-(difluoromethoxy)-2-[(methoxycarbonylamino)methyl]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]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
• SMILES: COC(=O)NCC(C(=O)N1C(C)CCC1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc(C5CCC6CC(C)C(NC(=O)OC)C(=O)N65)[nH]3)ccc2-4)[nH]1)C(C)OC(F)F
• InChI: InChI=1S/C45H50F2N8O8/c1-21-14-27-9-13-34(55(27)42(57)37(21)53-45(59)61-5)39-48-19-33(51-39)25-7-10-28-26(15-25)20-62-36-17-29-24(16-30(28)36)8-11-32-38(29)52-40(50-32)35-12-6-22(2)54(35)41(56)31(18-49-44(58)60-4)23(3)63-43(46)47/h7-8,10-11,15-17,19,21-23,27,31,34-35,37,43H,6,9,12-14,18,20H2,1-5H3,(H,48,51)(H,49,58)(H,50,52)(H,53,59)
• InChIKey: PYDKOLYDKIIXEA-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.94
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[5-[6-[1-[3-(difluoromethoxy)-2-[(methoxycarbonylamino)methyl]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]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?

The IUPAC name of methyl N-[3-[5-[6-[1-[3-(difluoromethoxy)-2-[(methoxycarbonylamino)methyl]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]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate (CID 123230451) is methyl N-[3-[5-[6-[1-[3-(difluoromethoxy)-2-[(methoxycarbonylamino)methyl]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]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate.

What is the SMILES notation for methyl N-[3-[5-[6-[1-[3-(difluoromethoxy)-2-[(methoxycarbonylamino)methyl]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]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?

The canonical SMILES for methyl N-[3-[5-[6-[1-[3-(difluoromethoxy)-2-[(methoxycarbonylamino)methyl]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]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate is COC(=O)NCC(C(=O)N1C(C)CCC1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc(C5CCC6CC(C)C(NC(=O)OC)C(=O)N65)[nH]3)ccc2-4)[nH]1)C(C)OC(F)F.

What is the InChIKey of methyl N-[3-[5-[6-[1-[3-(difluoromethoxy)-2-[(methoxycarbonylamino)methyl]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]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?

The InChIKey is PYDKOLYDKIIXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50F2N8O8/c1-21-14-27-9-13-34(55(27)42(57)37(21)53-45(59)61-5)39-48-19-33(51-39)25-7-10-28-26(15-25)20-62-36-17-29-24(16-30(28)36)8-11-32-38(29)52-40(50-32)35-12-6-22(2)54(35)41(56)31(18-49-44(58)60-4)23(3)63-43(46)47/h7-8,10-11,15-17,19,21-23,27,31,34-35,37,43H,6,9,12-14,18,20H2,1-5H3,(H,48,51)(H,49,58)(H,50,52)(H,53,59).

What are the key properties of methyl N-[3-[5-[6-[1-[3-(difluoromethoxy)-2-[(methoxycarbonylamino)methyl]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]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?

methyl N-[3-[5-[6-[1-[3-(difluoromethoxy)-2-[(methoxycarbonylamino)methyl]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]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate has a molecular weight of 868.94 g/mol, XLogP of 7.11, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[5-[6-[1-[3-(difluoromethoxy)-2-[(methoxycarbonylamino)methyl]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]-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate is sourced from PubChem (CID 123230451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).