methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(3S,6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C46H48N8O8 — CID 67684299

About methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(3S,6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(3S,6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 67684299) has the molecular formula C46H48N8O8 and a molecular weight of 840.94 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(3S,6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(3S,6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 67684299
• Molecular Formula: C46H48N8O8
• Molecular Weight: 840.94 g/mol
• Exact Mass: 840.36
• IUPAC Name: methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(3S,6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2c2ncc(-c3cc4c5c(c3)OCc3cc(-c6cnc([C@@H]7C[C@H](C)CN7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]6)cc(c3-5)OC4)[nH]2)CC1C
• InChI: InChI=1S/C46H48N8O8/c1-23-12-34(53(20-23)43(55)40(52-46(58)60-4)25-8-6-5-7-9-25)42-48-19-32(50-42)27-15-29-22-61-35-16-26(14-28-21-62-36(17-27)38(29)37(28)35)31-18-47-41(49-31)33-11-10-30-13-24(2)39(44(56)54(30)33)51-45(57)59-3/h5-9,14-19,23-24,30,33-34,39-40H,10-13,20-22H2,1-4H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t23-,24?,30+,33-,34-,39-,40+/m0/s1
• InChIKey: FKWHIJAEOHUACJ-JGPOGBCSSA-N
• XLogP: 6.72
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.94
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(3S,6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(3S,6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 67684299) is methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(3S,6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(3S,6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(3S,6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2c2ncc(-c3cc4c5c(c3)OCc3cc(-c6cnc([C@@H]7C[C@H](C)CN7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]6)cc(c3-5)OC4)[nH]2)CC1C.

What is the InChIKey of methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(3S,6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is FKWHIJAEOHUACJ-JGPOGBCSSA-N. The full InChI is InChI=1S/C46H48N8O8/c1-23-12-34(53(20-23)43(55)40(52-46(58)60-4)25-8-6-5-7-9-25)42-48-19-32(50-42)27-15-29-22-61-35-16-26(14-28-21-62-36(17-27)38(29)37(28)35)31-18-47-41(49-31)33-11-10-30-13-24(2)39(44(56)54(30)33)51-45(57)59-3/h5-9,14-19,23-24,30,33-34,39-40H,10-13,20-22H2,1-4H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t23-,24?,30+,33-,34-,39-,40+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(3S,6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(3S,6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 840.94 g/mol, XLogP of 6.72, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(3S,6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 67684299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).