methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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

C45H43N9O7 — CID 59237093

IUPACmethyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)nc45)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C45H43N9O7/c1-59-44(57)51-36(26-12-5-3-6-13-26)42(55)53-22-10-18-33(53)39-47-30-21-20-28(24-32(30)49-39)35-25-46-41(61-35)29-16-9-17-31-38(29)50-40(48-31)34-19-11-23-54(34)43(56)37(52-45(58)60-2)27-14-7-4-8-15-27/h3-9,12-17,20-21,24-25,33-34,36-37H,10-11,18-19,22-23H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t33-,34-,36+,37+/m0/s1
InChIKeyWPBRCRUBXZRDAB-DLQDTNBXSA-N
MW821.90 g/mol
LogP7.28
Rot. Bonds10

About methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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-(methoxycarbonylamino)-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 59237093) has the molecular formula C45H43N9O7 and a molecular weight of 821.90 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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-(methoxycarbonylamino)-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 CID59237093
Molecular FormulaC45H43N9O7
Molecular Weight821.90 g/mol
Exact Mass821.33
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)nc45)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C45H43N9O7/c1-59-44(57)51-36(26-12-5-3-6-13-26)42(55)53-22-10-18-33(53)39-47-30-21-20-28(24-32(30)49-39)35-25-46-41(61-35)29-16-9-17-31-38(29)50-40(48-31)34-19-11-23-54(34)43(56)37(52-45(58)60-2)27-14-7-4-8-15-27/h3-9,12-17,20-21,24-25,33-34,36-37H,10-11,18-19,22-23H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t33-,34-,36+,37+/m0/s1
InChIKeyWPBRCRUBXZRDAB-DLQDTNBXSA-N
XLogP7.28
TPSA200.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.90
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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-(methoxycarbonylamino)-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-(methoxycarbonylamino)-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 59237093) is methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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-(methoxycarbonylamino)-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-(methoxycarbonylamino)-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]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)nc45)o3)cc2[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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 WPBRCRUBXZRDAB-DLQDTNBXSA-N. The full InChI is InChI=1S/C45H43N9O7/c1-59-44(57)51-36(26-12-5-3-6-13-26)42(55)53-22-10-18-33(53)39-47-30-21-20-28(24-32(30)49-39)35-25-46-41(61-35)29-16-9-17-31-38(29)50-40(48-31)34-19-11-23-54(34)43(56)37(52-45(58)60-2)27-14-7-4-8-15-27/h3-9,12-17,20-21,24-25,33-34,36-37H,10-11,18-19,22-23H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t33-,34-,36+,37+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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-(methoxycarbonylamino)-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 821.90 g/mol, XLogP of 7.28, 10 rotatable bonds, 4 hydrogen bond donors, and 10 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-(methoxycarbonylamino)-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 59237093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).