methyl N-[(1R)-2-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-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]-2-oxo-1-phenylethyl]carbamate

C50H50N8O8 — CID 67682714

IUPACmethyl N-[(1R)-2-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-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]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=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)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)c1ccccc1
InChIInChI=1S/C50H50N8O8/c1-27-15-17-37(57(27)47(59)43(55-49(61)63-3)29-11-7-5-8-12-29)45-51-23-35(53-45)31-19-33-25-66-40-22-32(20-34-26-65-39(21-31)41(33)42(34)40)36-24-52-46(54-36)38-18-16-28(2)58(38)48(60)44(56-50(62)64-4)30-13-9-6-10-14-30/h5-14,19-24,27-28,37-38,43-44H,15-18,25-26H2,1-4H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t27-,28-,37-,38-,43+,44+/m0/s1
InChIKeyQDWOQNGNTRCYGE-PWFYYZSVSA-N
MW891.00 g/mol
LogP8.22
Rot. Bonds10

About methyl N-[(1R)-2-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-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]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-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]-2-oxo-1-phenylethyl]carbamate (PubChem CID 67682714) has the molecular formula C50H50N8O8 and a molecular weight of 891.00 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-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]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-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]-2-oxo-1-phenylethyl]carbamate
PubChem CID67682714
Molecular FormulaC50H50N8O8
Molecular Weight891.00 g/mol
Exact Mass890.38
IUPAC Namemethyl N-[(1R)-2-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-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]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=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)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)c1ccccc1
InChIInChI=1S/C50H50N8O8/c1-27-15-17-37(57(27)47(59)43(55-49(61)63-3)29-11-7-5-8-12-29)45-51-23-35(53-45)31-19-33-25-66-40-22-32(20-34-26-65-39(21-31)41(33)42(34)40)36-24-52-46(54-36)38-18-16-28(2)58(38)48(60)44(56-50(62)64-4)30-13-9-6-10-14-30/h5-14,19-24,27-28,37-38,43-44H,15-18,25-26H2,1-4H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t27-,28-,37-,38-,43+,44+/m0/s1
InChIKeyQDWOQNGNTRCYGE-PWFYYZSVSA-N
XLogP8.22
TPSA193.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.00
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1R)-2-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-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]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-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]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-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]-2-oxo-1-phenylethyl]carbamate (CID 67682714) is methyl N-[(1R)-2-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-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]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-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]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-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]-2-oxo-1-phenylethyl]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)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-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]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is QDWOQNGNTRCYGE-PWFYYZSVSA-N. The full InChI is InChI=1S/C50H50N8O8/c1-27-15-17-37(57(27)47(59)43(55-49(61)63-3)29-11-7-5-8-12-29)45-51-23-35(53-45)31-19-33-25-66-40-22-32(20-34-26-65-39(21-31)41(33)42(34)40)36-24-52-46(54-36)38-18-16-28(2)58(38)48(60)44(56-50(62)64-4)30-13-9-6-10-14-30/h5-14,19-24,27-28,37-38,43-44H,15-18,25-26H2,1-4H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t27-,28-,37-,38-,43+,44+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-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]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-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]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 891.00 g/mol, XLogP of 8.22, 10 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,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-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]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 67682714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).