methyl N-[(1R)-2-[2-[5-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate

C45H47N9O6+2 — CID 86578989

IUPACmethyl N-[(1R)-2-[2-[5-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)[NH+]1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCC[NH+]5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)nc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C45H45N9O6/c1-59-44(57)51-38(30-11-5-3-6-12-30)42(55)53-23-9-15-36(53)40-47-26-34(49-40)29-19-17-28(18-20-29)32-21-22-33(46-25-32)35-27-48-41(50-35)37-16-10-24-54(37)43(56)39(52-45(58)60-2)31-13-7-4-8-14-31/h3-8,11-14,17-22,25-27,36-39H,9-10,15-16,23-24H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/p+2/t36?,37?,38-,39-/m1/s1
InChIKeyHETXTOXVZMAJEL-XFULWAJRSA-P
MW809.93 g/mol
LogP4.22
Rot. Bonds11

About methyl N-[(1R)-2-[2-[5-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[2-[5-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 86578989) has the molecular formula C45H47N9O6+2 and a molecular weight of 809.93 g/mol. Its IUPAC name is methyl N-[(1R)-2-[2-[5-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[2-[5-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID86578989
Molecular FormulaC45H47N9O6+2
Molecular Weight809.93 g/mol
Exact Mass809.36
IUPAC Namemethyl N-[(1R)-2-[2-[5-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)[NH+]1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCC[NH+]5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)nc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C45H45N9O6/c1-59-44(57)51-38(30-11-5-3-6-12-30)42(55)53-23-9-15-36(53)40-47-26-34(49-40)29-19-17-28(18-20-29)32-21-22-33(46-25-32)35-27-48-41(50-35)37-16-10-24-54(37)43(56)39(52-45(58)60-2)31-13-7-4-8-14-31/h3-8,11-14,17-22,25-27,36-39H,9-10,15-16,23-24H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/p+2/t36?,37?,38-,39-/m1/s1
InChIKeyHETXTOXVZMAJEL-XFULWAJRSA-P
XLogP4.22
TPSA189.93 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.93
LogP ≤ 54.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1R)-2-[2-[5-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-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-[2-[5-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[2-[5-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 86578989) is methyl N-[(1R)-2-[2-[5-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[2-[5-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[2-[5-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)[NH+]1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCC[NH+]5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)nc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[2-[5-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is HETXTOXVZMAJEL-XFULWAJRSA-P. The full InChI is InChI=1S/C45H45N9O6/c1-59-44(57)51-38(30-11-5-3-6-12-30)42(55)53-23-9-15-36(53)40-47-26-34(49-40)29-19-17-28(18-20-29)32-21-22-33(46-25-32)35-27-48-41(50-35)37-16-10-24-54(37)43(56)39(52-45(58)60-2)31-13-7-4-8-14-31/h3-8,11-14,17-22,25-27,36-39H,9-10,15-16,23-24H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/p+2/t36?,37?,38-,39-/m1/s1.
What are the key properties of methyl N-[(1R)-2-[2-[5-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[2-[5-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 809.93 g/mol, XLogP of 4.22, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[2-[5-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 86578989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).