methyl N-[(1R)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C50H46N8O7 — CID 56948227

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4c5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]6)ccc5oc34)c2)[nH]1)c1ccccc1
InChIInChI=1S/C50H46N8O7/c1-63-49(61)55-42(29-11-5-3-6-12-29)47(59)57-23-9-15-39(57)45-51-27-37(53-45)32-18-20-34-31(25-32)17-21-35-36-26-33(19-22-41(36)65-44(34)35)38-28-52-46(54-38)40-16-10-24-58(40)48(60)43(56-50(62)64-2)30-13-7-4-8-14-30/h3-8,11-14,17-22,25-28,39-40,42-43H,9-10,15-16,23-24H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t39-,40-,42+,43+/m0/s1
InChIKeyYWUOMKVZYUFUTD-ZTJXFJJRSA-N
MW870.97 g/mol
LogP9.04
Rot. Bonds10

About methyl N-[(1R)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 56948227) has the molecular formula C50H46N8O7 and a molecular weight of 870.97 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID56948227
Molecular FormulaC50H46N8O7
Molecular Weight870.97 g/mol
Exact Mass870.35
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4c5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]6)ccc5oc34)c2)[nH]1)c1ccccc1
InChIInChI=1S/C50H46N8O7/c1-63-49(61)55-42(29-11-5-3-6-12-29)47(59)57-23-9-15-39(57)45-51-27-37(53-45)32-18-20-34-31(25-32)17-21-35-36-26-33(19-22-41(36)65-44(34)35)38-28-52-46(54-38)40-16-10-24-58(40)48(60)43(56-50(62)64-2)30-13-7-4-8-14-30/h3-8,11-14,17-22,25-28,39-40,42-43H,9-10,15-16,23-24H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t39-,40-,42+,43+/m0/s1
InChIKeyYWUOMKVZYUFUTD-ZTJXFJJRSA-N
XLogP9.04
TPSA187.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.97
LogP ≤ 59.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-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-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 56948227) is methyl N-[(1R)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-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-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4c5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]6)ccc5oc34)c2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is YWUOMKVZYUFUTD-ZTJXFJJRSA-N. The full InChI is InChI=1S/C50H46N8O7/c1-63-49(61)55-42(29-11-5-3-6-12-29)47(59)57-23-9-15-39(57)45-51-27-37(53-45)32-18-20-34-31(25-32)17-21-35-36-26-33(19-22-41(36)65-44(34)35)38-28-52-46(54-38)40-16-10-24-58(40)48(60)43(56-50(62)64-2)30-13-7-4-8-14-30/h3-8,11-14,17-22,25-28,39-40,42-43H,9-10,15-16,23-24H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t39-,40-,42+,43+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 870.97 g/mol, XLogP of 9.04, 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-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 56948227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).