[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(1R,3S,5S)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-methylcarbamic acid

C52H56F4N8O6 — CID 87224013

IUPAC[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(1R,3S,5S)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C[C@H]2C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](C6CCC(F)(F)CC6)N(C)C(=O)O)[nH]5)cc4)ccc3c2)[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C52H56F4N8O6/c1-62(50(68)69)44(30-13-17-52(55,56)18-14-30)48(66)64-40-22-36(40)24-42(64)46-57-25-37(59-46)28-5-3-27(4-6-28)31-7-8-33-20-34(10-9-32(33)19-31)38-26-58-45(60-38)41-23-35-21-39(35)63(41)47(65)43(61-49(67)70-2)29-11-15-51(53,54)16-12-29/h3-10,19-20,25-26,29-30,35-36,39-44H,11-18,21-24H2,1-2H3,(H,57,59)(H,58,60)(H,61,67)(H,68,69)/t35-,36+,39+,40+,41-,42-,43-,44-/m0/s1
InChIKeyYPHRUQOYGCUBRL-KFSOHGFVSA-N
MW965.06 g/mol
LogP9.96
Rot. Bonds11

About [(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(1R,3S,5S)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-methylcarbamic acid

[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(1R,3S,5S)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-methylcarbamic acid (PubChem CID 87224013) has the molecular formula C52H56F4N8O6 and a molecular weight of 965.06 g/mol. Its IUPAC name is [(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(1R,3S,5S)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(1R,3S,5S)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-methylcarbamic acid
PubChem CID87224013
Molecular FormulaC52H56F4N8O6
Molecular Weight965.06 g/mol
Exact Mass964.43
IUPAC Name[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(1R,3S,5S)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C[C@H]2C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](C6CCC(F)(F)CC6)N(C)C(=O)O)[nH]5)cc4)ccc3c2)[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C52H56F4N8O6/c1-62(50(68)69)44(30-13-17-52(55,56)18-14-30)48(66)64-40-22-36(40)24-42(64)46-57-25-37(59-46)28-5-3-27(4-6-28)31-7-8-33-20-34(10-9-32(33)19-31)38-26-58-45(60-38)41-23-35-21-39(35)63(41)47(65)43(61-49(67)70-2)29-11-15-51(53,54)16-12-29/h3-10,19-20,25-26,29-30,35-36,39-44H,11-18,21-24H2,1-2H3,(H,57,59)(H,58,60)(H,61,67)(H,68,69)/t35-,36+,39+,40+,41-,42-,43-,44-/m0/s1
InChIKeyYPHRUQOYGCUBRL-KFSOHGFVSA-N
XLogP9.96
TPSA176.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.06
LogP ≤ 59.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(1R,3S,5S)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(1R,3S,5S)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-methylcarbamic acid?
The IUPAC name of [(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(1R,3S,5S)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-methylcarbamic acid (CID 87224013) is [(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(1R,3S,5S)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-methylcarbamic acid.
What is the SMILES notation for [(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(1R,3S,5S)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-methylcarbamic acid?
The canonical SMILES for [(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(1R,3S,5S)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@H]2C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](C6CCC(F)(F)CC6)N(C)C(=O)O)[nH]5)cc4)ccc3c2)[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of [(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(1R,3S,5S)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-methylcarbamic acid?
The InChIKey is YPHRUQOYGCUBRL-KFSOHGFVSA-N. The full InChI is InChI=1S/C52H56F4N8O6/c1-62(50(68)69)44(30-13-17-52(55,56)18-14-30)48(66)64-40-22-36(40)24-42(64)46-57-25-37(59-46)28-5-3-27(4-6-28)31-7-8-33-20-34(10-9-32(33)19-31)38-26-58-45(60-38)41-23-35-21-39(35)63(41)47(65)43(61-49(67)70-2)29-11-15-51(53,54)16-12-29/h3-10,19-20,25-26,29-30,35-36,39-44H,11-18,21-24H2,1-2H3,(H,57,59)(H,58,60)(H,61,67)(H,68,69)/t35-,36+,39+,40+,41-,42-,43-,44-/m0/s1.
What are the key properties of [(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(1R,3S,5S)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-methylcarbamic acid?
[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(1R,3S,5S)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-methylcarbamic acid has a molecular weight of 965.06 g/mol, XLogP of 9.96, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(1R,3S,5S)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 87224013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).