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

C47H45N9O7 — CID 67949560

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3nc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4o3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C47H45N9O7/c1-61-46(59)53-39(29-11-5-3-6-12-29)44(57)55-23-9-15-36(55)41-48-26-34(50-41)28-17-19-31(20-18-28)43-52-33-25-32(21-22-38(33)63-43)35-27-49-42(51-35)37-16-10-24-56(37)45(58)40(54-47(60)62-2)30-13-7-4-8-14-30/h3-8,11-14,17-22,25-27,36-37,39-40H,9-10,15-16,23-24H2,1-2H3,(H,48,50)(H,49,51)(H,53,59)(H,54,60)/t36-,37-,39+,40+/m0/s1
InChIKeyQJHRBDYLQQNNDZ-HTNZGVODSA-N
MW847.93 g/mol
LogP7.80
Rot. Bonds11

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

methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 67949560) has the molecular formula C47H45N9O7 and a molecular weight of 847.93 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID67949560
Molecular FormulaC47H45N9O7
Molecular Weight847.93 g/mol
Exact Mass847.34
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3nc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4o3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C47H45N9O7/c1-61-46(59)53-39(29-11-5-3-6-12-29)44(57)55-23-9-15-36(55)41-48-26-34(50-41)28-17-19-31(20-18-28)43-52-33-25-32(21-22-38(33)63-43)35-27-49-42(51-35)37-16-10-24-56(37)45(58)40(54-47(60)62-2)30-13-7-4-8-14-30/h3-8,11-14,17-22,25-27,36-37,39-40H,9-10,15-16,23-24H2,1-2H3,(H,48,50)(H,49,51)(H,53,59)(H,54,60)/t36-,37-,39+,40+/m0/s1
InChIKeyQJHRBDYLQQNNDZ-HTNZGVODSA-N
XLogP7.80
TPSA200.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.93
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-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-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 67949560) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-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-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-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(-c3nc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4o3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is QJHRBDYLQQNNDZ-HTNZGVODSA-N. The full InChI is InChI=1S/C47H45N9O7/c1-61-46(59)53-39(29-11-5-3-6-12-29)44(57)55-23-9-15-36(55)41-48-26-34(50-41)28-17-19-31(20-18-28)43-52-33-25-32(21-22-38(33)63-43)35-27-49-42(51-35)37-16-10-24-56(37)45(58)40(54-47(60)62-2)30-13-7-4-8-14-30/h3-8,11-14,17-22,25-27,36-37,39-40H,9-10,15-16,23-24H2,1-2H3,(H,48,50)(H,49,51)(H,53,59)(H,54,60)/t36-,37-,39+,40+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 847.93 g/mol, XLogP of 7.80, 11 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-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 67949560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).