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

C50H60N8O8 — CID 87223994

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

[2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid (PubChem CID 87223994) has the molecular formula C50H60N8O8 and a molecular weight of 901.08 g/mol. Its IUPAC name is [2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid
• PubChem CID: 87223994
• Molecular Formula: C50H60N8O8
• Molecular Weight: 901.08 g/mol
• Exact Mass: 900.45
• IUPAC Name: [2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-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(C6CCOCC6)N(C)C(=O)O)[nH]5)cc4)ccc3c2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C50H60N8O8/c1-29-21-41(57(27-29)47(59)43(55-49(61)64-4)33-13-17-65-18-14-33)45-52-26-40(54-45)38-12-11-36-23-35(9-10-37(36)24-38)31-5-7-32(8-6-31)39-25-51-46(53-39)42-22-30(2)28-58(42)48(60)44(56(3)50(62)63)34-15-19-66-20-16-34/h5-12,23-26,29-30,33-34,41-44H,13-22,27-28H2,1-4H3,(H,51,53)(H,52,54)(H,55,61)(H,62,63)/t29-,30-,41-,42-,43?,44?/m0/s1
• InChIKey: JLOXNKPHGMOSNG-VOCLHEIMSA-N
• XLogP: 7.66
• TPSA: 195.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.08
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid (CID 87223994) is [2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid.

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

The canonical SMILES for [2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-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(C6CCOCC6)N(C)C(=O)O)[nH]5)cc4)ccc3c2)[nH]1)C1CCOCC1.

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

The InChIKey is JLOXNKPHGMOSNG-VOCLHEIMSA-N. The full InChI is InChI=1S/C50H60N8O8/c1-29-21-41(57(27-29)47(59)43(55-49(61)64-4)33-13-17-65-18-14-33)45-52-26-40(54-45)38-12-11-36-23-35(9-10-37(36)24-38)31-5-7-32(8-6-31)39-25-51-46(53-39)42-22-30(2)28-58(42)48(60)44(56(3)50(62)63)34-15-19-66-20-16-34/h5-12,23-26,29-30,33-34,41-44H,13-22,27-28H2,1-4H3,(H,51,53)(H,52,54)(H,55,61)(H,62,63)/t29-,30-,41-,42-,43?,44?/m0/s1.

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

[2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid has a molecular weight of 901.08 g/mol, XLogP of 7.66, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 87223994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).