methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C45H43N9O6 — CID 59237130

IUPACmethyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](NC(C)=O)c6ccccc6)[nH]c5c4)o3)cccc2[nH]1)c1ccccc1
InChIInChI=1S/C45H43N9O6/c1-26(55)47-37(27-12-5-3-6-13-27)43(56)53-22-10-18-34(53)40-48-31-21-20-29(24-33(31)50-40)36-25-46-42(60-36)30-16-9-17-32-39(30)51-41(49-32)35-19-11-23-54(35)44(57)38(52-45(58)59-2)28-14-7-4-8-15-28/h3-9,12-17,20-21,24-25,34-35,37-38H,10-11,18-19,22-23H2,1-2H3,(H,47,55)(H,48,50)(H,49,51)(H,52,58)/t34-,35-,37+,38+/m0/s1
InChIKeyQERNDMYDCJMQHU-RRSWBHHWSA-N
MW805.90 g/mol
LogP7.06
Rot. Bonds10

About methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 59237130) has the molecular formula C45H43N9O6 and a molecular weight of 805.90 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID59237130
Molecular FormulaC45H43N9O6
Molecular Weight805.90 g/mol
Exact Mass805.33
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](NC(C)=O)c6ccccc6)[nH]c5c4)o3)cccc2[nH]1)c1ccccc1
InChIInChI=1S/C45H43N9O6/c1-26(55)47-37(27-12-5-3-6-13-27)43(56)53-22-10-18-34(53)40-48-31-21-20-29(24-33(31)50-40)36-25-46-42(60-36)30-16-9-17-32-39(30)51-41(49-32)35-19-11-23-54(35)44(57)38(52-45(58)59-2)28-14-7-4-8-15-28/h3-9,12-17,20-21,24-25,34-35,37-38H,10-11,18-19,22-23H2,1-2H3,(H,47,55)(H,48,50)(H,49,51)(H,52,58)/t34-,35-,37+,38+/m0/s1
InChIKeyQERNDMYDCJMQHU-RRSWBHHWSA-N
XLogP7.06
TPSA191.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.90
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-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-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 59237130) is methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](NC(C)=O)c6ccccc6)[nH]c5c4)o3)cccc2[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is QERNDMYDCJMQHU-RRSWBHHWSA-N. The full InChI is InChI=1S/C45H43N9O6/c1-26(55)47-37(27-12-5-3-6-13-27)43(56)53-22-10-18-34(53)40-48-31-21-20-29(24-33(31)50-40)36-25-46-42(60-36)30-16-9-17-32-39(30)51-41(49-32)35-19-11-23-54(35)44(57)38(52-45(58)59-2)28-14-7-4-8-15-28/h3-9,12-17,20-21,24-25,34-35,37-38H,10-11,18-19,22-23H2,1-2H3,(H,47,55)(H,48,50)(H,49,51)(H,52,58)/t34-,35-,37+,38+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 805.90 g/mol, XLogP of 7.06, 10 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-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 59237130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).