(2S)-1-[(2R)-2-amino-6-piperidin-1-ylhexanoyl]-N-[(3-chlorophenyl)methyl]-4-(4,4-dimethyl-5-phenyl-5H-1,3-oxazol-2-yl)piperazine-2-carboxamide

C34H47ClN6O3 — CID 146257533

IUPAC(2S)-1-[(2R)-2-amino-6-piperidin-1-ylhexanoyl]-N-[(3-chlorophenyl)methyl]-4-(4,4-dimethyl-5-phenyl-5H-1,3-oxazol-2-yl)piperazine-2-carboxamide
SMILESCC1(C)N=C(N2CCN(C(=O)[C@H](N)CCCCN3CCCCC3)[C@H](C(=O)NCc3cccc(Cl)c3)C2)OC1c1ccccc1
InChIInChI=1S/C34H47ClN6O3/c1-34(2)30(26-13-5-3-6-14-26)44-33(38-34)40-20-21-41(29(24-40)31(42)37-23-25-12-11-15-27(35)22-25)32(43)28(36)16-7-10-19-39-17-8-4-9-18-39/h3,5-6,11-15,22,28-30H,4,7-10,16-21,23-24,36H2,1-2H3,(H,37,42)/t28-,29+,30?/m1/s1
InChIKeyCALSYGMYGLXIHX-RAVAVGQKSA-N
MW623.24 g/mol
LogP4.36
Rot. Bonds10

About (2S)-1-[(2R)-2-amino-6-piperidin-1-ylhexanoyl]-N-[(3-chlorophenyl)methyl]-4-(4,4-dimethyl-5-phenyl-5H-1,3-oxazol-2-yl)piperazine-2-carboxamide

(2S)-1-[(2R)-2-amino-6-piperidin-1-ylhexanoyl]-N-[(3-chlorophenyl)methyl]-4-(4,4-dimethyl-5-phenyl-5H-1,3-oxazol-2-yl)piperazine-2-carboxamide (PubChem CID 146257533) has the molecular formula C34H47ClN6O3 and a molecular weight of 623.24 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-6-piperidin-1-ylhexanoyl]-N-[(3-chlorophenyl)methyl]-4-(4,4-dimethyl-5-phenyl-5H-1,3-oxazol-2-yl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-6-piperidin-1-ylhexanoyl]-N-[(3-chlorophenyl)methyl]-4-(4,4-dimethyl-5-phenyl-5H-1,3-oxazol-2-yl)piperazine-2-carboxamide
PubChem CID146257533
Molecular FormulaC34H47ClN6O3
Molecular Weight623.24 g/mol
Exact Mass622.34
IUPAC Name(2S)-1-[(2R)-2-amino-6-piperidin-1-ylhexanoyl]-N-[(3-chlorophenyl)methyl]-4-(4,4-dimethyl-5-phenyl-5H-1,3-oxazol-2-yl)piperazine-2-carboxamide
SMILESCC1(C)N=C(N2CCN(C(=O)[C@H](N)CCCCN3CCCCC3)[C@H](C(=O)NCc3cccc(Cl)c3)C2)OC1c1ccccc1
InChIInChI=1S/C34H47ClN6O3/c1-34(2)30(26-13-5-3-6-14-26)44-33(38-34)40-20-21-41(29(24-40)31(42)37-23-25-12-11-15-27(35)22-25)32(43)28(36)16-7-10-19-39-17-8-4-9-18-39/h3,5-6,11-15,22,28-30H,4,7-10,16-21,23-24,36H2,1-2H3,(H,37,42)/t28-,29+,30?/m1/s1
InChIKeyCALSYGMYGLXIHX-RAVAVGQKSA-N
XLogP4.36
TPSA103.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.24
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide
CID 146257326
(2S)-2-amino-N-benzyl-5-piperidin-1-ylpentanamide
CID 66638181
(2S)-1-[(2R)-2-amino-6-morpholin-4-ylhexanoyl]-N-[(3-chloro-1H-inden-5-yl)methyl]azetidine-2-carboxamide;methane
CID 167607944
N-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 139554264
(2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 86763387
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 43917657
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43917396
N-[(3-chlorophenyl)methyl]-3-phenyloxirane-2-carboxamide
CID 134349573
(2R)-N-[(3-chlorophenyl)methyl]-2,4-dimethylmorpholine-2-carboxamide
CID 125000351
(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 118736074
N-[(3-chlorophenyl)methyl]-3-[(3R)-4-methyl-3-phenylpiperazin-1-yl]propanamide
CID 124756335
N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide
CID 165163474

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-6-piperidin-1-ylhexanoyl]-N-[(3-chlorophenyl)methyl]-4-(4,4-dimethyl-5-phenyl-5H-1,3-oxazol-2-yl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-6-piperidin-1-ylhexanoyl]-N-[(3-chlorophenyl)methyl]-4-(4,4-dimethyl-5-phenyl-5H-1,3-oxazol-2-yl)piperazine-2-carboxamide (CID 146257533) is (2S)-1-[(2R)-2-amino-6-piperidin-1-ylhexanoyl]-N-[(3-chlorophenyl)methyl]-4-(4,4-dimethyl-5-phenyl-5H-1,3-oxazol-2-yl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-6-piperidin-1-ylhexanoyl]-N-[(3-chlorophenyl)methyl]-4-(4,4-dimethyl-5-phenyl-5H-1,3-oxazol-2-yl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-6-piperidin-1-ylhexanoyl]-N-[(3-chlorophenyl)methyl]-4-(4,4-dimethyl-5-phenyl-5H-1,3-oxazol-2-yl)piperazine-2-carboxamide is CC1(C)N=C(N2CCN(C(=O)[C@H](N)CCCCN3CCCCC3)[C@H](C(=O)NCc3cccc(Cl)c3)C2)OC1c1ccccc1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-6-piperidin-1-ylhexanoyl]-N-[(3-chlorophenyl)methyl]-4-(4,4-dimethyl-5-phenyl-5H-1,3-oxazol-2-yl)piperazine-2-carboxamide?
The InChIKey is CALSYGMYGLXIHX-RAVAVGQKSA-N. The full InChI is InChI=1S/C34H47ClN6O3/c1-34(2)30(26-13-5-3-6-14-26)44-33(38-34)40-20-21-41(29(24-40)31(42)37-23-25-12-11-15-27(35)22-25)32(43)28(36)16-7-10-19-39-17-8-4-9-18-39/h3,5-6,11-15,22,28-30H,4,7-10,16-21,23-24,36H2,1-2H3,(H,37,42)/t28-,29+,30?/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-6-piperidin-1-ylhexanoyl]-N-[(3-chlorophenyl)methyl]-4-(4,4-dimethyl-5-phenyl-5H-1,3-oxazol-2-yl)piperazine-2-carboxamide?
(2S)-1-[(2R)-2-amino-6-piperidin-1-ylhexanoyl]-N-[(3-chlorophenyl)methyl]-4-(4,4-dimethyl-5-phenyl-5H-1,3-oxazol-2-yl)piperazine-2-carboxamide has a molecular weight of 623.24 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-6-piperidin-1-ylhexanoyl]-N-[(3-chlorophenyl)methyl]-4-(4,4-dimethyl-5-phenyl-5H-1,3-oxazol-2-yl)piperazine-2-carboxamide is sourced from PubChem (CID 146257533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).