methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C45H46N9O6+ — CID 86578944

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCC[NH+]5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)nc2)[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)33-22-21-32(25-46-33)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+1/t36?,37-,38+,39+/m0/s1
InChIKeyGXIJCUVPFQJPFI-VSIWVGLVSA-O
MW808.92 g/mol
LogP5.63
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 86578944) has the molecular formula C45H46N9O6+ and a molecular weight of 808.92 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID86578944
Molecular FormulaC45H46N9O6+
Molecular Weight808.92 g/mol
Exact Mass808.36
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCC[NH+]5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)nc2)[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)33-22-21-32(25-46-33)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+1/t36?,37-,38+,39+/m0/s1
InChIKeyGXIJCUVPFQJPFI-VSIWVGLVSA-O
XLogP5.63
TPSA188.73 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.92
LogP ≤ 55.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-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)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 86578944) is methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCC[NH+]5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)nc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is GXIJCUVPFQJPFI-VSIWVGLVSA-O. 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)33-22-21-32(25-46-33)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+1/t36?,37-,38+,39+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 808.92 g/mol, XLogP of 5.63, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 86578944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).