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

C46H54N8O8 — CID 66982469

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

[(1S)-2-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid (PubChem CID 66982469) has the molecular formula C46H54N8O8 and a molecular weight of 846.99 g/mol. Its IUPAC name is [(1S)-2-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(1S)-2-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid
• PubChem CID: 66982469
• Molecular Formula: C46H54N8O8
• Molecular Weight: 846.99 g/mol
• Exact Mass: 846.41
• IUPAC Name: [(1S)-2-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(C#Cc2ccc3cc(-c4cnc([C@@H]5C[C@H](C)CN5C(=O)[C@H](C5CCOCC5)N(C)C(=O)O)[nH]4)ccc3c2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C46H54N8O8/c1-26-18-37(53(25-26)44(56)40(52(2)46(58)59)29-12-16-62-17-13-29)41-48-24-35(50-41)32-8-7-30-19-27(4-6-31(30)20-32)5-9-34-23-47-42(49-34)38-22-33-21-36(33)54(38)43(55)39(51-45(57)60-3)28-10-14-61-15-11-28/h4,6-8,19-20,23-24,26,28-29,33,36-40H,10-18,21-22,25H2,1-3H3,(H,47,49)(H,48,50)(H,51,57)(H,58,59)/t26-,33+,36+,37-,38-,39-,40-/m0/s1
• InChIKey: QLSFEGNSEXPGEJ-QXOUJKGASA-N
• XLogP: 5.48
• TPSA: 195.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.99
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

The IUPAC name of [(1S)-2-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid (CID 66982469) is [(1S)-2-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid.

What is the SMILES notation for [(1S)-2-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

The canonical SMILES for [(1S)-2-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(C#Cc2ccc3cc(-c4cnc([C@@H]5C[C@H](C)CN5C(=O)[C@H](C5CCOCC5)N(C)C(=O)O)[nH]4)ccc3c2)[nH]1)C1CCOCC1.

What is the InChIKey of [(1S)-2-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

The InChIKey is QLSFEGNSEXPGEJ-QXOUJKGASA-N. The full InChI is InChI=1S/C46H54N8O8/c1-26-18-37(53(25-26)44(56)40(52(2)46(58)59)29-12-16-62-17-13-29)41-48-24-35(50-41)32-8-7-30-19-27(4-6-31(30)20-32)5-9-34-23-47-42(49-34)38-22-33-21-36(33)54(38)43(55)39(51-45(57)60-3)28-10-14-61-15-11-28/h4,6-8,19-20,23-24,26,28-29,33,36-40H,10-18,21-22,25H2,1-3H3,(H,47,49)(H,48,50)(H,51,57)(H,58,59)/t26-,33+,36+,37-,38-,39-,40-/m0/s1.

What are the key properties of [(1S)-2-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

[(1S)-2-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid has a molecular weight of 846.99 g/mol, XLogP of 5.48, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 66982469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).