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

C51H69N7O5 — CID 53303917

IUPAC1-[1-(cyclohexylmethyl)piperidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-(cyclohexylmethyl)piperidine-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/C51H69N7O5/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/h21-28,33,36-37,42-45H,1-20,29-32,34-35H2,(H,53,59)(H,54,60)/t42?,43-,44?,45-/m0/s1
InChIKeyVIRMCWCZCNDVCL-NADQXACSSA-N
MW860.16 g/mol
LogP8.74
Rot. Bonds12

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

1-[1-(cyclohexylmethyl)piperidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-(cyclohexylmethyl)piperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 53303917) has the molecular formula C51H69N7O5 and a molecular weight of 860.16 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethyl)piperidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-(cyclohexylmethyl)piperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[1-(cyclohexylmethyl)piperidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-(cyclohexylmethyl)piperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID53303917
Molecular FormulaC51H69N7O5
Molecular Weight860.16 g/mol
Exact Mass859.54
IUPAC Name1-[1-(cyclohexylmethyl)piperidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-(cyclohexylmethyl)piperidine-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/C51H69N7O5/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/h21-28,33,36-37,42-45H,1-20,29-32,34-35H2,(H,53,59)(H,54,60)/t42?,43-,44?,45-/m0/s1
InChIKeyVIRMCWCZCNDVCL-NADQXACSSA-N
XLogP8.74
TPSA131.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.16
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[1-(cyclohexylmethyl)piperidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-(cyclohexylmethyl)piperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide with MolForge

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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
(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,N-Dimethyl-4-(5-phenyl-1,3-oxazol-2-yl)aniline
CID 15134379
1-(4-Anilinopiperidin-1-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 45913611
2-[4-[2-(4-Methylpiperazin-1-yl)ethyl]phenyl]-5-[4-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
CID 70684574

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethyl)piperidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-(cyclohexylmethyl)piperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[1-(cyclohexylmethyl)piperidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-(cyclohexylmethyl)piperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 53303917) is 1-[1-(cyclohexylmethyl)piperidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-(cyclohexylmethyl)piperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[1-(cyclohexylmethyl)piperidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-(cyclohexylmethyl)piperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[1-(cyclohexylmethyl)piperidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-(cyclohexylmethyl)piperidine-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-(cyclohexylmethyl)piperidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-(cyclohexylmethyl)piperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is VIRMCWCZCNDVCL-NADQXACSSA-N. The full InChI is InChI=1S/C51H69N7O5/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/h21-28,33,36-37,42-45H,1-20,29-32,34-35H2,(H,53,59)(H,54,60)/t42?,43-,44?,45-/m0/s1.
What are the key properties of 1-[1-(cyclohexylmethyl)piperidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-(cyclohexylmethyl)piperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
1-[1-(cyclohexylmethyl)piperidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-(cyclohexylmethyl)piperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 860.16 g/mol, XLogP of 8.74, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethyl)piperidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-(cyclohexylmethyl)piperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53303917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).