methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(1R,3S,5R)-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]carbamate

C52H56F4N8O6 — CID 88941687

About methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(1R,3S,5R)-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]carbamate

methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(1R,3S,5R)-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]carbamate (PubChem CID 88941687) has the molecular formula C52H56F4N8O6 and a molecular weight of 965.06 g/mol. Its IUPAC name is methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(1R,3S,5R)-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]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(1R,3S,5R)-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]carbamate
• PubChem CID: 88941687
• Molecular Formula: C52H56F4N8O6
• Molecular Weight: 965.06 g/mol
• Exact Mass: 964.43
• IUPAC Name: methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(1R,3S,5R)-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]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C2CC2C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCC(F)(F)CC6)[nH]5)ccc4c3)cc2)[nH]1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C52H56F4N8O6/c1-69-49(67)61-43(29-11-15-51(53,54)16-12-29)47(65)63-39-21-35(39)23-41(63)45-57-25-37(59-45)28-5-3-27(4-6-28)31-7-8-33-20-34(10-9-32(33)19-31)38-26-58-46(60-38)42-24-36-22-40(36)64(42)48(66)44(62-50(68)70-2)30-13-17-52(55,56)18-14-30/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,62,68)/t35?,36-,39?,40-,41+,42+,43+,44+/m1/s1
• InChIKey: IPZKQSBCKLRWKH-FPXHEJCESA-N
• XLogP: 9.71
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.06
LogP ≤ 5	9.71
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-[(1R,3S,5R)-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]carbamate?

The IUPAC name of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(1R,3S,5R)-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]carbamate (CID 88941687) is methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(1R,3S,5R)-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]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(1R,3S,5R)-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]carbamate?

The canonical SMILES for methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(1R,3S,5R)-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]carbamate is COC(=O)N[C@H](C(=O)N1C2CC2C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCC(F)(F)CC6)[nH]5)ccc4c3)cc2)[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-[(1R,3S,5R)-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]carbamate?

The InChIKey is IPZKQSBCKLRWKH-FPXHEJCESA-N. The full InChI is InChI=1S/C52H56F4N8O6/c1-69-49(67)61-43(29-11-15-51(53,54)16-12-29)47(65)63-39-21-35(39)23-41(63)45-57-25-37(59-45)28-5-3-27(4-6-28)31-7-8-33-20-34(10-9-32(33)19-31)38-26-58-46(60-38)42-24-36-22-40(36)64(42)48(66)44(62-50(68)70-2)30-13-17-52(55,56)18-14-30/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,62,68)/t35?,36-,39?,40-,41+,42+,43+,44+/m1/s1.

What are the key properties of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(1R,3S,5R)-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]carbamate?

methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(1R,3S,5R)-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]carbamate has a molecular weight of 965.06 g/mol, XLogP of 9.71, 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-[(1R,3S,5R)-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]carbamate is sourced from PubChem (CID 88941687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).