methyl N-[(1S)-2-[(1R,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C48H54N8O9 — CID 118461089

IUPACmethyl N-[(1S)-2-[(1R,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C(c2ncc(-c3ccc(-c4cc5cc(-c6cnc([C@@H]7C[C@H]8C[C@H]8N7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)[nH]6)ccc5o4)cc3)[nH]2)C[C@H]2C[C@H]21)C1CCOCC1
InChIInChI=1S/C48H54N8O9/c1-61-47(59)53-41(27-9-13-63-14-10-27)45(57)55-35-18-30(35)20-37(55)43-49-23-33(51-43)25-3-5-26(6-4-25)40-22-32-17-29(7-8-39(32)65-40)34-24-50-44(52-34)38-21-31-19-36(31)56(38)46(58)42(54-48(60)62-2)28-11-15-64-16-12-28/h3-8,17,22-24,27-28,30-31,35-38,41-42H,9-16,18-21H2,1-2H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t30-,31-,35-,36-,37?,38+,41+,42+/m1/s1
InChIKeyRWRCMZPFJSGOQM-ZLMGPGEZSA-N
MW887.01 g/mol
LogP6.51
Rot. Bonds11

About methyl N-[(1S)-2-[(1R,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(1R,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 118461089) has the molecular formula C48H54N8O9 and a molecular weight of 887.01 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(1R,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(1R,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID118461089
Molecular FormulaC48H54N8O9
Molecular Weight887.01 g/mol
Exact Mass886.40
IUPAC Namemethyl N-[(1S)-2-[(1R,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C(c2ncc(-c3ccc(-c4cc5cc(-c6cnc([C@@H]7C[C@H]8C[C@H]8N7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)[nH]6)ccc5o4)cc3)[nH]2)C[C@H]2C[C@H]21)C1CCOCC1
InChIInChI=1S/C48H54N8O9/c1-61-47(59)53-41(27-9-13-63-14-10-27)45(57)55-35-18-30(35)20-37(55)43-49-23-33(51-43)25-3-5-26(6-4-25)40-22-32-17-29(7-8-39(32)65-40)34-24-50-44(52-34)38-21-31-19-36(31)56(38)46(58)42(54-48(60)62-2)28-11-15-64-16-12-28/h3-8,17,22-24,27-28,30-31,35-38,41-42H,9-16,18-21H2,1-2H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t30-,31-,35-,36-,37?,38+,41+,42+/m1/s1
InChIKeyRWRCMZPFJSGOQM-ZLMGPGEZSA-N
XLogP6.51
TPSA206.24 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.01
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(1S)-2-[(1R,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(1R,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(1R,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 118461089) is methyl N-[(1S)-2-[(1R,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(1R,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(1R,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1C(c2ncc(-c3ccc(-c4cc5cc(-c6cnc([C@@H]7C[C@H]8C[C@H]8N7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)[nH]6)ccc5o4)cc3)[nH]2)C[C@H]2C[C@H]21)C1CCOCC1.
What is the InChIKey of methyl N-[(1S)-2-[(1R,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is RWRCMZPFJSGOQM-ZLMGPGEZSA-N. The full InChI is InChI=1S/C48H54N8O9/c1-61-47(59)53-41(27-9-13-63-14-10-27)45(57)55-35-18-30(35)20-37(55)43-49-23-33(51-43)25-3-5-26(6-4-25)40-22-32-17-29(7-8-39(32)65-40)34-24-50-44(52-34)38-21-31-19-36(31)56(38)46(58)42(54-48(60)62-2)28-11-15-64-16-12-28/h3-8,17,22-24,27-28,30-31,35-38,41-42H,9-16,18-21H2,1-2H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t30-,31-,35-,36-,37?,38+,41+,42+/m1/s1.
What are the key properties of methyl N-[(1S)-2-[(1R,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(1R,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 887.01 g/mol, XLogP of 6.51, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(1R,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 118461089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).