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

C45H45N9O6 — CID 57339471

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-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([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cn3)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)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)/t36-,37-,38+,39+/m0/s1
InChIKeyGXIJCUVPFQJPFI-IZSXRKQISA-N
MW807.91 g/mol
LogP7.05
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-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-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 57339471) has the molecular formula C45H45N9O6 and a molecular weight of 807.91 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-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-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID57339471
Molecular FormulaC45H45N9O6
Molecular Weight807.91 g/mol
Exact Mass807.35
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-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([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cn3)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)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)/t36-,37-,38+,39+/m0/s1
InChIKeyGXIJCUVPFQJPFI-IZSXRKQISA-N
XLogP7.05
TPSA187.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.91
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-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-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-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-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 57339471) is methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-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-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-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-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-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([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cn3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-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-IZSXRKQISA-N. 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)/t36-,37-,38+,39+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-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-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-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 807.91 g/mol, XLogP of 7.05, 11 rotatable bonds, 4 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-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-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 57339471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).