methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-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]pyrrolidin-1-yl]butan-2-yl]carbamate

C49H49N9O7 — CID 67683220

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-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]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)c6ccccn6)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C
InChIInChI=1S/C49H49N9O7/c1-27(2)42(56-49(62)63-3)47(60)57-17-9-14-36(57)44-51-23-34(53-44)29-19-31-25-65-39-22-30(20-32-26-64-38(21-29)40(31)41(32)39)35-24-52-45(54-35)37-15-10-18-58(37)48(61)43(28-11-5-4-6-12-28)55-46(59)33-13-7-8-16-50-33/h4-8,11-13,16,19-24,27,36-37,42-43H,9-10,14-15,17-18,25-26H2,1-3H3,(H,51,53)(H,52,54)(H,55,59)(H,56,62)/t36-,37-,42-,43+/m0/s1
InChIKeyUFDKJFHDVJZNFZ-LBEQFSHCSA-N
MW875.99 g/mol
LogP7.19
Rot. Bonds11

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-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]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-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]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 67683220) has the molecular formula C49H49N9O7 and a molecular weight of 875.99 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-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]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-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]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID67683220
Molecular FormulaC49H49N9O7
Molecular Weight875.99 g/mol
Exact Mass875.38
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-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]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)c6ccccn6)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C
InChIInChI=1S/C49H49N9O7/c1-27(2)42(56-49(62)63-3)47(60)57-17-9-14-36(57)44-51-23-34(53-44)29-19-31-25-65-39-22-30(20-32-26-64-38(21-29)40(31)41(32)39)35-24-52-45(54-35)37-15-10-18-58(37)48(61)43(28-11-5-4-6-12-28)55-46(59)33-13-7-8-16-50-33/h4-8,11-13,16,19-24,27,36-37,42-43H,9-10,14-15,17-18,25-26H2,1-3H3,(H,51,53)(H,52,54)(H,55,59)(H,56,62)/t36-,37-,42-,43+/m0/s1
InChIKeyUFDKJFHDVJZNFZ-LBEQFSHCSA-N
XLogP7.19
TPSA196.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.99
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-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]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-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]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-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]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 67683220) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-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]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-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]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-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]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)c6ccccn6)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-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]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is UFDKJFHDVJZNFZ-LBEQFSHCSA-N. The full InChI is InChI=1S/C49H49N9O7/c1-27(2)42(56-49(62)63-3)47(60)57-17-9-14-36(57)44-51-23-34(53-44)29-19-31-25-65-39-22-30(20-32-26-64-38(21-29)40(31)41(32)39)35-24-52-45(54-35)37-15-10-18-58(37)48(61)43(28-11-5-4-6-12-28)55-46(59)33-13-7-8-16-50-33/h4-8,11-13,16,19-24,27,36-37,42-43H,9-10,14-15,17-18,25-26H2,1-3H3,(H,51,53)(H,52,54)(H,55,59)(H,56,62)/t36-,37-,42-,43+/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-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]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-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]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 875.99 g/mol, XLogP of 7.19, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-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]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 67683220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).