1-(1-benzylpiperidine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-[(2S)-1-benzylpiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C51H57N7O5 — CID 53304022

IUPAC1-(1-benzylpiperidine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-[(2S)-1-benzylpiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCCN4Cc4ccccc4)cc3)o2)cc1)C1CCCN1C(=O)C1CCCCN1Cc1ccccc1
InChIInChI=1S/C51H57N7O5/c59-47(42-19-11-31-57(42)50(61)44-17-7-9-29-55(44)34-36-13-3-1-4-14-36)53-40-25-21-38(22-26-40)46-33-52-49(63-46)39-23-27-41(28-24-39)54-48(60)43-20-12-32-58(43)51(62)45-18-8-10-30-56(45)35-37-15-5-2-6-16-37/h1-6,13-16,21-28,33,42-45H,7-12,17-20,29-32,34-35H2,(H,53,59)(H,54,60)/t42?,43-,44?,45-/m0/s1
InChIKeyQEUFHOORVFOFDY-NADQXACSSA-N
MW848.06 g/mol
LogP7.98
Rot. Bonds12

About 1-(1-benzylpiperidine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-[(2S)-1-benzylpiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

1-(1-benzylpiperidine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-[(2S)-1-benzylpiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 53304022) has the molecular formula C51H57N7O5 and a molecular weight of 848.06 g/mol. Its IUPAC name is 1-(1-benzylpiperidine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-[(2S)-1-benzylpiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1-benzylpiperidine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-[(2S)-1-benzylpiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID53304022
Molecular FormulaC51H57N7O5
Molecular Weight848.06 g/mol
Exact Mass847.44
IUPAC Name1-(1-benzylpiperidine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-[(2S)-1-benzylpiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCCN4Cc4ccccc4)cc3)o2)cc1)C1CCCN1C(=O)C1CCCCN1Cc1ccccc1
InChIInChI=1S/C51H57N7O5/c59-47(42-19-11-31-57(42)50(61)44-17-7-9-29-55(44)34-36-13-3-1-4-14-36)53-40-25-21-38(22-26-40)46-33-52-49(63-46)39-23-27-41(28-24-39)54-48(60)43-20-12-32-58(43)51(62)45-18-8-10-30-56(45)35-37-15-5-2-6-16-37/h1-6,13-16,21-28,33,42-45H,7-12,17-20,29-32,34-35H2,(H,53,59)(H,54,60)/t42?,43-,44?,45-/m0/s1
InChIKeyQEUFHOORVFOFDY-NADQXACSSA-N
XLogP7.98
TPSA131.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.06
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(5-Phenyl-1,3-oxazol-2-yl)aniline
CID 854968
(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[4-[2-[3-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidine-2-carbonyl]amino]phenyl]oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 76311162
(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[3-[2-[3-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidine-2-carbonyl]amino]phenyl]oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 76325666
(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53304128
N,N-diethyl-2-[4-[4-(5-ethyl-1,3-oxazol-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055783
(3S,6S)-6-(6-oxooctyl)-31-oxa-5,8,19,25-tetrazahexacyclo[23.2.2.17,10.111,15.01,3.014,19]hentriaconta-7,9,11(30),12,14,16-hexaene-4,18-dione
CID 155140214
4-{[4-(2-Phenyl-1,3-oxazol-5-yl)phenyl]amino}-3-penten-2-one
CID 5310855
(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]oxazol-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 71520990
N-[3-(4-methylpiperazin-1-yl)propyl]-3-[5-[3-[2-[3-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazol-2-yl]aniline
CID 72192573
(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidine-2-carbonyl]amino]phenyl]oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 76329226
N-[3-(4-methylpiperazin-1-yl)propyl]-3-[5-[7-[2-[3-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-1,3-oxazol-5-yl]naphthalen-2-yl]-1,3-oxazol-2-yl]aniline
CID 72192572
N,N-Dimethyl-4-(5-phenyl-1,3-oxazol-2-yl)aniline
CID 15134379

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-[(2S)-1-benzylpiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(1-benzylpiperidine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-[(2S)-1-benzylpiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 53304022) is 1-(1-benzylpiperidine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-[(2S)-1-benzylpiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1-benzylpiperidine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-[(2S)-1-benzylpiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1-benzylpiperidine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-[(2S)-1-benzylpiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCCN4Cc4ccccc4)cc3)o2)cc1)C1CCCN1C(=O)C1CCCCN1Cc1ccccc1.
What is the InChIKey of 1-(1-benzylpiperidine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-[(2S)-1-benzylpiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is QEUFHOORVFOFDY-NADQXACSSA-N. The full InChI is InChI=1S/C51H57N7O5/c59-47(42-19-11-31-57(42)50(61)44-17-7-9-29-55(44)34-36-13-3-1-4-14-36)53-40-25-21-38(22-26-40)46-33-52-49(63-46)39-23-27-41(28-24-39)54-48(60)43-20-12-32-58(43)51(62)45-18-8-10-30-56(45)35-37-15-5-2-6-16-37/h1-6,13-16,21-28,33,42-45H,7-12,17-20,29-32,34-35H2,(H,53,59)(H,54,60)/t42?,43-,44?,45-/m0/s1.
What are the key properties of 1-(1-benzylpiperidine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-[(2S)-1-benzylpiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
1-(1-benzylpiperidine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-[(2S)-1-benzylpiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 848.06 g/mol, XLogP of 7.98, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-[(2S)-1-benzylpiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53304022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).