methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C44H54N8O10 — CID 67682692

About methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 67682692) has the molecular formula C44H54N8O10 and a molecular weight of 854.96 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 67682692
• Molecular Formula: C44H54N8O10
• Molecular Weight: 854.96 g/mol
• Exact Mass: 854.40
• IUPAC Name: methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)cc(c2-4)OC3)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C44H54N8O10/c1-21-9-11-31(51(21)41(53)37(23(3)57-5)49-43(55)59-7)39-45-17-29(47-39)25-13-27-19-62-34-16-26(14-28-20-61-33(15-25)35(27)36(28)34)30-18-46-40(48-30)32-12-10-22(2)52(32)42(54)38(24(4)58-6)50-44(56)60-8/h13-18,21-24,31-32,37-38H,9-12,19-20H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t21-,22-,23+,24+,31-,32-,37-,38-/m0/s1
• InChIKey: HKMKUZSTRVUKAR-IUSKPZSLSA-N
• XLogP: 5.54
• TPSA: 211.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.96
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 67682692) is methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)cc(c2-4)OC3)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is HKMKUZSTRVUKAR-IUSKPZSLSA-N. The full InChI is InChI=1S/C44H54N8O10/c1-21-9-11-31(51(21)41(53)37(23(3)57-5)49-43(55)59-7)39-45-17-29(47-39)25-13-27-19-62-34-16-26(14-28-20-61-33(15-25)35(27)36(28)34)30-18-46-40(48-30)32-12-10-22(2)52(32)42(54)38(24(4)58-6)50-44(56)60-8/h13-18,21-24,31-32,37-38H,9-12,19-20H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t21-,22-,23+,24+,31-,32-,37-,38-/m0/s1.

What are the key properties of methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 854.96 g/mol, XLogP of 5.54, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67682692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).