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

C54H60F4N8O6 — CID 131967641

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

methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate (PubChem CID 131967641) has the molecular formula C54H60F4N8O6 and a molecular weight of 993.12 g/mol. Its IUPAC name is methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate
• PubChem CID: 131967641
• Molecular Formula: C54H60F4N8O6
• Molecular Weight: 993.12 g/mol
• Exact Mass: 992.46
• IUPAC Name: methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C2C(C)C2C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CC7C(C)C7N6C(=O)[C@@H](NC(=O)OC)C6CCC(F)(F)CC6)[nH]5)cc4)ccc3c2)[nH]1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C54H60F4N8O6/c1-27-37-23-41(65(45(27)37)49(67)43(63-51(69)71-3)31-13-17-53(55,56)18-14-31)47-59-25-39(61-47)30-7-5-29(6-8-30)33-9-10-35-22-36(12-11-34(35)21-33)40-26-60-48(62-40)42-24-38-28(2)46(38)66(42)50(68)44(64-52(70)72-4)32-15-19-54(57,58)20-16-32/h5-12,21-22,25-28,31-32,37-38,41-46H,13-20,23-24H2,1-4H3,(H,59,61)(H,60,62)(H,63,69)(H,64,70)/t27?,28?,37?,38?,41-,42-,43-,44?,45?,46?/m0/s1
• InChIKey: HYECUQPAIISFQI-GBDSHGGASA-N
• XLogP: 10.20
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.12
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate (CID 131967641) is methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1C2C(C)C2C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CC7C(C)C7N6C(=O)[C@@H](NC(=O)OC)C6CCC(F)(F)CC6)[nH]5)cc4)ccc3c2)[nH]1)C1CCC(F)(F)CC1.

What is the InChIKey of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate?

The InChIKey is HYECUQPAIISFQI-GBDSHGGASA-N. The full InChI is InChI=1S/C54H60F4N8O6/c1-27-37-23-41(65(45(27)37)49(67)43(63-51(69)71-3)31-13-17-53(55,56)18-14-31)47-59-25-39(61-47)30-7-5-29(6-8-30)33-9-10-35-22-36(12-11-34(35)21-33)40-26-60-48(62-40)42-24-38-28(2)46(38)66(42)50(68)44(64-52(70)72-4)32-15-19-54(57,58)20-16-32/h5-12,21-22,25-28,31-32,37-38,41-46H,13-20,23-24H2,1-4H3,(H,59,61)(H,60,62)(H,63,69)(H,64,70)/t27?,28?,37?,38?,41-,42-,43-,44?,45?,46?/m0/s1.

What are the key properties of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate has a molecular weight of 993.12 g/mol, XLogP of 10.20, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 131967641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).