methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C52H60N8O5 — CID 129108491

About methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 129108491) has the molecular formula C52H60N8O5 and a molecular weight of 877.10 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 129108491
• Molecular Formula: C52H60N8O5
• Molecular Weight: 877.10 g/mol
• Exact Mass: 876.47
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: CCN(CC)[C@@H](C(=O)N1CCCC[C@@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc4c3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C52H60N8O5/c1-4-58(5-2)47(37-12-7-6-8-13-37)51(62)60-26-10-9-14-44(60)48-53-32-42(55-48)35-18-16-34(17-19-35)38-20-21-40-31-41(23-22-39(40)30-38)43-33-54-49(56-43)45-15-11-27-59(45)50(61)46(57-52(63)64-3)36-24-28-65-29-25-36/h6-8,12-13,16-23,30-33,36,44-47H,4-5,9-11,14-15,24-29H2,1-3H3,(H,53,55)(H,54,56)(H,57,63)/t44-,45+,46+,47-/m1/s1
• InChIKey: FXNAEPGNCLSRNM-QULPVETCSA-N
• XLogP: 9.24
• TPSA: 148.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.10
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 129108491) is methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is CCN(CC)[C@@H](C(=O)N1CCCC[C@@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc4c3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is FXNAEPGNCLSRNM-QULPVETCSA-N. The full InChI is InChI=1S/C52H60N8O5/c1-4-58(5-2)47(37-12-7-6-8-13-37)51(62)60-26-10-9-14-44(60)48-53-32-42(55-48)35-18-16-34(17-19-35)38-20-21-40-31-41(23-22-39(40)30-38)43-33-54-49(56-43)45-15-11-27-59(45)50(61)46(57-52(63)64-3)36-24-28-65-29-25-36/h6-8,12-13,16-23,30-33,36,44-47H,4-5,9-11,14-15,24-29H2,1-3H3,(H,53,55)(H,54,56)(H,57,63)/t44-,45+,46+,47-/m1/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 877.10 g/mol, XLogP of 9.24, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 129108491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).