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

C50H60N8O8 — CID 52950319

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

methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 52950319) has the molecular formula C50H60N8O8 and a molecular weight of 901.08 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 52950319
• Molecular Formula: C50H60N8O8
• Molecular Weight: 901.08 g/mol
• Exact Mass: 900.45
• IUPAC Name: methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc4c3)cc2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C50H60N8O8/c1-29-5-15-41(57(29)47(59)43(55-49(61)63-3)33-17-21-65-22-18-33)45-51-27-39(53-45)32-9-7-31(8-10-32)35-11-12-37-26-38(14-13-36(37)25-35)40-28-52-46(54-40)42-16-6-30(2)58(42)48(60)44(56-50(62)64-4)34-19-23-66-24-20-34/h7-14,25-30,33-34,41-44H,5-6,15-24H2,1-4H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t29-,30-,41-,42-,43-,44-/m0/s1
• InChIKey: XDBCPSMYYKQHFF-KXXKTLHLSA-N
• XLogP: 7.69
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.08
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 52950319) is methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

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

The canonical SMILES for methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc4c3)cc2)[nH]1)C1CCOCC1.

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

The InChIKey is XDBCPSMYYKQHFF-KXXKTLHLSA-N. The full InChI is InChI=1S/C50H60N8O8/c1-29-5-15-41(57(29)47(59)43(55-49(61)63-3)33-17-21-65-22-18-33)45-51-27-39(53-45)32-9-7-31(8-10-32)35-11-12-37-26-38(14-13-36(37)25-35)40-28-52-46(54-40)42-16-6-30(2)58(42)48(60)44(56-50(62)64-4)34-19-23-66-24-20-34/h7-14,25-30,33-34,41-44H,5-6,15-24H2,1-4H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t29-,30-,41-,42-,43-,44-/m0/s1.

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

methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 901.08 g/mol, XLogP of 7.69, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 52950319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).