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

C46H53FN8O8 — CID 58519231

IUPACmethyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1[C@@H]2CC2C[C@H]1c1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)cc3)cc2)c(F)[nH]1)C1CCOCC1
InChIInChI=1S/C46H53FN8O8/c1-60-45(58)51-38(28-11-15-62-16-12-28)43(56)54-33-19-30(33)21-35(54)41-48-23-32(49-41)26-7-3-24(4-8-26)25-5-9-27(10-6-25)37-40(47)53-42(50-37)36-22-31-20-34(31)55(36)44(57)39(52-46(59)61-2)29-13-17-63-18-14-29/h3-10,23,28-31,33-36,38-39H,11-22H2,1-2H3,(H,48,49)(H,50,53)(H,51,58)(H,52,59)/t30-,31?,33-,34-,35+,36+,38+,39?/m1/s1
InChIKeyXJOPPYXSIDKZDW-DRBMICFHSA-N
MW864.98 g/mol
LogP5.90
Rot. Bonds11

About methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]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,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 58519231) has the molecular formula C46H53FN8O8 and a molecular weight of 864.98 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]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,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID58519231
Molecular FormulaC46H53FN8O8
Molecular Weight864.98 g/mol
Exact Mass864.40
IUPAC Namemethyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1[C@@H]2CC2C[C@H]1c1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)cc3)cc2)c(F)[nH]1)C1CCOCC1
InChIInChI=1S/C46H53FN8O8/c1-60-45(58)51-38(28-11-15-62-16-12-28)43(56)54-33-19-30(33)21-35(54)41-48-23-32(49-41)26-7-3-24(4-8-26)25-5-9-27(10-6-25)37-40(47)53-42(50-37)36-22-31-20-34(31)55(36)44(57)39(52-46(59)61-2)29-13-17-63-18-14-29/h3-10,23,28-31,33-36,38-39H,11-22H2,1-2H3,(H,48,49)(H,50,53)(H,51,58)(H,52,59)/t30-,31?,33-,34-,35+,36+,38+,39?/m1/s1
InChIKeyXJOPPYXSIDKZDW-DRBMICFHSA-N
XLogP5.90
TPSA193.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.98
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]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,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 58519231) is methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]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,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]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,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1[C@@H]2CC2C[C@H]1c1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)cc3)cc2)c(F)[nH]1)C1CCOCC1.
What is the InChIKey of methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is XJOPPYXSIDKZDW-DRBMICFHSA-N. The full InChI is InChI=1S/C46H53FN8O8/c1-60-45(58)51-38(28-11-15-62-16-12-28)43(56)54-33-19-30(33)21-35(54)41-48-23-32(49-41)26-7-3-24(4-8-26)25-5-9-27(10-6-25)37-40(47)53-42(50-37)36-22-31-20-34(31)55(36)44(57)39(52-46(59)61-2)29-13-17-63-18-14-29/h3-10,23,28-31,33-36,38-39H,11-22H2,1-2H3,(H,48,49)(H,50,53)(H,51,58)(H,52,59)/t30-,31?,33-,34-,35+,36+,38+,39?/m1/s1.
What are the key properties of methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]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,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]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 864.98 g/mol, XLogP of 5.90, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]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 58519231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).