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

C53H57F4N7O6 — CID 58498942

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

methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[4-[6-[4-[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]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate (PubChem CID 58498942) has the molecular formula C53H57F4N7O6 and a molecular weight of 964.07 g/mol. Its IUPAC name is methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[4-[6-[4-[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]phenyl]naphthalen-2-yl]-3H-pyrrol-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-[(1R,3S,5R)-3-[4-[6-[4-[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]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate
• PubChem CID: 58498942
• Molecular Formula: C53H57F4N7O6
• Molecular Weight: 964.07 g/mol
• Exact Mass: 963.43
• IUPAC Name: methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[4-[6-[4-[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]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCC(F)(F)CC6)[nH]5)cc4)ccc3c2)C1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C53H57F4N7O6/c1-69-50(67)61-45(30-11-15-52(54,55)16-12-30)48(65)63-41-22-36(41)24-43(63)39-21-38(26-58-39)35-10-9-33-19-32(7-8-34(33)20-35)28-3-5-29(6-4-28)40-27-59-47(60-40)44-25-37-23-42(37)64(44)49(66)46(62-51(68)70-2)31-13-17-53(56,57)18-14-31/h3-10,19-20,26-27,30-31,36-37,41-46H,11-18,21-25H2,1-2H3,(H,59,60)(H,61,67)(H,62,68)/t36-,37-,41-,42-,43+,44+,45+,46+/m1/s1
• InChIKey: DSRHNQTVRFQAFD-LZPNURRCSA-N
• XLogP: 9.83
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.07
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[4-[6-[4-[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]phenyl]naphthalen-2-yl]-3H-pyrrol-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-[(1R,3S,5R)-3-[4-[6-[4-[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]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate (CID 58498942) is methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[4-[6-[4-[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]phenyl]naphthalen-2-yl]-3H-pyrrol-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-[(1R,3S,5R)-3-[4-[6-[4-[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]phenyl]naphthalen-2-yl]-3H-pyrrol-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-[(1R,3S,5R)-3-[4-[6-[4-[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]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCC(F)(F)CC6)[nH]5)cc4)ccc3c2)C1)C1CCC(F)(F)CC1.

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

The InChIKey is DSRHNQTVRFQAFD-LZPNURRCSA-N. The full InChI is InChI=1S/C53H57F4N7O6/c1-69-50(67)61-45(30-11-15-52(54,55)16-12-30)48(65)63-41-22-36(41)24-43(63)39-21-38(26-58-39)35-10-9-33-19-32(7-8-34(33)20-35)28-3-5-29(6-4-28)40-27-59-47(60-40)44-25-37-23-42(37)64(44)49(66)46(62-51(68)70-2)31-13-17-53(56,57)18-14-31/h3-10,19-20,26-27,30-31,36-37,41-46H,11-18,21-25H2,1-2H3,(H,59,60)(H,61,67)(H,62,68)/t36-,37-,41-,42-,43+,44+,45+,46+/m1/s1.

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

methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[4-[6-[4-[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]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate has a molecular weight of 964.07 g/mol, XLogP of 9.83, 11 rotatable bonds, 3 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-[(1R,3S,5R)-3-[4-[6-[4-[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]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58498942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).