[1-cyclopropyl-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid

C46H52N8O6 — CID 66982303

About [1-cyclopropyl-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid

[1-cyclopropyl-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid (PubChem CID 66982303) has the molecular formula C46H52N8O6 and a molecular weight of 812.97 g/mol. Its IUPAC name is [1-cyclopropyl-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [1-cyclopropyl-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid
• PubChem CID: 66982303
• Molecular Formula: C46H52N8O6
• Molecular Weight: 812.97 g/mol
• Exact Mass: 812.40
• IUPAC Name: [1-cyclopropyl-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid
• SMILES: COC(=O)NC(C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H](C)CN6C(=O)C(C6CC6)N(C)C(=O)O)[nH]5)cc4)ccc3c2)[nH]1)C1CC1
• InChI: InChI=1S/C46H52N8O6/c1-25-17-37(53(23-25)43(55)39(29-9-10-29)51-45(57)60-4)41-48-22-36(50-41)34-16-15-32-19-31(13-14-33(32)20-34)27-5-7-28(8-6-27)35-21-47-42(49-35)38-18-26(2)24-54(38)44(56)40(30-11-12-30)52(3)46(58)59/h5-8,13-16,19-22,25-26,29-30,37-40H,9-12,17-18,23-24H2,1-4H3,(H,47,49)(H,48,50)(H,51,57)(H,58,59)/t25-,26-,37-,38-,39?,40?/m0/s1
• InChIKey: SBGRHIMABCXXHZ-RSQICCMTSA-N
• XLogP: 7.63
• TPSA: 176.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.97
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid?

The IUPAC name of [1-cyclopropyl-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid (CID 66982303) is [1-cyclopropyl-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid.

What is the SMILES notation for [1-cyclopropyl-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid?

The canonical SMILES for [1-cyclopropyl-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid is COC(=O)NC(C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H](C)CN6C(=O)C(C6CC6)N(C)C(=O)O)[nH]5)cc4)ccc3c2)[nH]1)C1CC1.

What is the InChIKey of [1-cyclopropyl-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid?

The InChIKey is SBGRHIMABCXXHZ-RSQICCMTSA-N. The full InChI is InChI=1S/C46H52N8O6/c1-25-17-37(53(23-25)43(55)39(29-9-10-29)51-45(57)60-4)41-48-22-36(50-41)34-16-15-32-19-31(13-14-33(32)20-34)27-5-7-28(8-6-27)35-21-47-42(49-35)38-18-26(2)24-54(38)44(56)40(30-11-12-30)52(3)46(58)59/h5-8,13-16,19-22,25-26,29-30,37-40H,9-12,17-18,23-24H2,1-4H3,(H,47,49)(H,48,50)(H,51,57)(H,58,59)/t25-,26-,37-,38-,39?,40?/m0/s1.

What are the key properties of [1-cyclopropyl-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid?

[1-cyclopropyl-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid has a molecular weight of 812.97 g/mol, XLogP of 7.63, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-cyclopropyl-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 66982303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).