2-(4-hydroxypiperidin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C51H55N9O5 — CID 59237043

IUPAC2-(4-hydroxypiperidin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(C(c1ccccc1)N1CCC(O)CC1)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6CCCN6C(=O)C(c6ccccc6)N6CCC(O)CC6)nc45)o3)cc2[nH]1
InChIInChI=1S/C51H55N9O5/c61-35-20-26-57(27-21-35)45(32-10-3-1-4-11-32)50(63)59-24-8-16-41(59)47-53-38-19-18-34(30-40(38)55-47)43-31-52-49(65-43)37-14-7-15-39-44(37)56-48(54-39)42-17-9-25-60(42)51(64)46(33-12-5-2-6-13-33)58-28-22-36(62)23-29-58/h1-7,10-15,18-19,30-31,35-36,41-42,45-46,61-62H,8-9,16-17,20-29H2,(H,53,55)(H,54,56)/t41-,42-,45?,46?/m0/s1
InChIKeyXZTACXRORPOTFU-KJLUANBESA-N
MW874.06 g/mol
LogP7.48
Rot. Bonds10

About 2-(4-hydroxypiperidin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

2-(4-hydroxypiperidin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 59237043) has the molecular formula C51H55N9O5 and a molecular weight of 874.06 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID59237043
Molecular FormulaC51H55N9O5
Molecular Weight874.06 g/mol
Exact Mass873.43
IUPAC Name2-(4-hydroxypiperidin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(C(c1ccccc1)N1CCC(O)CC1)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6CCCN6C(=O)C(c6ccccc6)N6CCC(O)CC6)nc45)o3)cc2[nH]1
InChIInChI=1S/C51H55N9O5/c61-35-20-26-57(27-21-35)45(32-10-3-1-4-11-32)50(63)59-24-8-16-41(59)47-53-38-19-18-34(30-40(38)55-47)43-31-52-49(65-43)37-14-7-15-39-44(37)56-48(54-39)42-17-9-25-60(42)51(64)46(33-12-5-2-6-13-33)58-28-22-36(62)23-29-58/h1-7,10-15,18-19,30-31,35-36,41-42,45-46,61-62H,8-9,16-17,20-29H2,(H,53,55)(H,54,56)/t41-,42-,45?,46?/m0/s1
InChIKeyXZTACXRORPOTFU-KJLUANBESA-N
XLogP7.48
TPSA170.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.06
LogP ≤ 57.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-(4-hydroxypiperidin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 59237043) is 2-(4-hydroxypiperidin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is O=C(C(c1ccccc1)N1CCC(O)CC1)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6CCCN6C(=O)C(c6ccccc6)N6CCC(O)CC6)nc45)o3)cc2[nH]1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is XZTACXRORPOTFU-KJLUANBESA-N. The full InChI is InChI=1S/C51H55N9O5/c61-35-20-26-57(27-21-35)45(32-10-3-1-4-11-32)50(63)59-24-8-16-41(59)47-53-38-19-18-34(30-40(38)55-47)43-31-52-49(65-43)37-14-7-15-39-44(37)56-48(54-39)42-17-9-25-60(42)51(64)46(33-12-5-2-6-13-33)58-28-22-36(62)23-29-58/h1-7,10-15,18-19,30-31,35-36,41-42,45-46,61-62H,8-9,16-17,20-29H2,(H,53,55)(H,54,56)/t41-,42-,45?,46?/m0/s1.
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
2-(4-hydroxypiperidin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 874.06 g/mol, XLogP of 7.48, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-1-[(2S)-2-[4-[5-[2-[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 59237043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).