methyl N-[2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-2-oxo-1-pyridin-3-ylethyl]carbamate

C44H47N9O8 — CID 67682695

IUPACmethyl N-[2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-2-oxo-1-pyridin-3-ylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)OC3)[nH]1)c1cccnc1
InChIInChI=1S/C44H47N9O8/c1-23(2)37(50-43(56)58-3)41(54)52-12-6-9-31(52)39-46-19-29(48-39)25-14-27-21-61-34-17-26(15-28-22-60-33(16-25)35(27)36(28)34)30-20-47-40(49-30)32-10-7-13-53(32)42(55)38(51-44(57)59-4)24-8-5-11-45-18-24/h5,8,11,14-20,23,31-32,37-38H,6-7,9-10,12-13,21-22H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t31-,32-,37-,38?/m0/s1
InChIKeyXXLOAUBNHDVXJR-DVRRRLPWSA-N
MW829.92 g/mol
LogP6.12
Rot. Bonds10

About methyl N-[2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-2-oxo-1-pyridin-3-ylethyl]carbamate

methyl N-[2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-2-oxo-1-pyridin-3-ylethyl]carbamate (PubChem CID 67682695) has the molecular formula C44H47N9O8 and a molecular weight of 829.92 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-2-oxo-1-pyridin-3-ylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-2-oxo-1-pyridin-3-ylethyl]carbamate
PubChem CID67682695
Molecular FormulaC44H47N9O8
Molecular Weight829.92 g/mol
Exact Mass829.35
IUPAC Namemethyl N-[2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-2-oxo-1-pyridin-3-ylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)OC3)[nH]1)c1cccnc1
InChIInChI=1S/C44H47N9O8/c1-23(2)37(50-43(56)58-3)41(54)52-12-6-9-31(52)39-46-19-29(48-39)25-14-27-21-61-34-17-26(15-28-22-60-33(16-25)35(27)36(28)34)30-20-47-40(49-30)32-10-7-13-53(32)42(55)38(51-44(57)59-4)24-8-5-11-45-18-24/h5,8,11,14-20,23,31-32,37-38H,6-7,9-10,12-13,21-22H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t31-,32-,37-,38?/m0/s1
InChIKeyXXLOAUBNHDVXJR-DVRRRLPWSA-N
XLogP6.12
TPSA205.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.92
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-2-oxo-1-pyridin-3-ylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-2-oxo-1-pyridin-3-ylethyl]carbamate?
The IUPAC name of methyl N-[2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-2-oxo-1-pyridin-3-ylethyl]carbamate (CID 67682695) is methyl N-[2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-2-oxo-1-pyridin-3-ylethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-2-oxo-1-pyridin-3-ylethyl]carbamate?
The canonical SMILES for methyl N-[2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-2-oxo-1-pyridin-3-ylethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)OC3)[nH]1)c1cccnc1.
What is the InChIKey of methyl N-[2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-2-oxo-1-pyridin-3-ylethyl]carbamate?
The InChIKey is XXLOAUBNHDVXJR-DVRRRLPWSA-N. The full InChI is InChI=1S/C44H47N9O8/c1-23(2)37(50-43(56)58-3)41(54)52-12-6-9-31(52)39-46-19-29(48-39)25-14-27-21-61-34-17-26(15-28-22-60-33(16-25)35(27)36(28)34)30-20-47-40(49-30)32-10-7-13-53(32)42(55)38(51-44(57)59-4)24-8-5-11-45-18-24/h5,8,11,14-20,23,31-32,37-38H,6-7,9-10,12-13,21-22H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t31-,32-,37-,38?/m0/s1.
What are the key properties of methyl N-[2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-2-oxo-1-pyridin-3-ylethyl]carbamate?
methyl N-[2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-2-oxo-1-pyridin-3-ylethyl]carbamate has a molecular weight of 829.92 g/mol, XLogP of 6.12, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-2-oxo-1-pyridin-3-ylethyl]carbamate is sourced from PubChem (CID 67682695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).