2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,7-dimethyl-6-oxo-5-pentyltetradecanamide

C30H51N3O3 — CID 174993412

IUPAC2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,7-dimethyl-6-oxo-5-pentyltetradecanamide
SMILESCCCCCCCC(C)C(=O)C(CCCCC)C(C)CC(NC(=O)[C@H](N)Cc1ccccc1)C(N)=O
InChIInChI=1S/C30H51N3O3/c1-5-7-9-10-13-16-22(3)28(34)25(19-12-8-6-2)23(4)20-27(29(32)35)33-30(36)26(31)21-24-17-14-11-15-18-24/h11,14-15,17-18,22-23,25-27H,5-10,12-13,16,19-21,31H2,1-4H3,(H2,32,35)(H,33,36)/t22?,23?,25?,26-,27?/m1/s1
InChIKeyLUPSSODFUFSWDP-UYQRJPFMSA-N
MW501.76 g/mol
LogP5.31
Rot. Bonds20

About 2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,7-dimethyl-6-oxo-5-pentyltetradecanamide

2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,7-dimethyl-6-oxo-5-pentyltetradecanamide (PubChem CID 174993412) has the molecular formula C30H51N3O3 and a molecular weight of 501.76 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,7-dimethyl-6-oxo-5-pentyltetradecanamide.

Molecular Properties

Compound Name2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,7-dimethyl-6-oxo-5-pentyltetradecanamide
PubChem CID174993412
Molecular FormulaC30H51N3O3
Molecular Weight501.76 g/mol
Exact Mass501.39
IUPAC Name2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,7-dimethyl-6-oxo-5-pentyltetradecanamide
SMILESCCCCCCCC(C)C(=O)C(CCCCC)C(C)CC(NC(=O)[C@H](N)Cc1ccccc1)C(N)=O
InChIInChI=1S/C30H51N3O3/c1-5-7-9-10-13-16-22(3)28(34)25(19-12-8-6-2)23(4)20-27(29(32)35)33-30(36)26(31)21-24-17-14-11-15-18-24/h11,14-15,17-18,22-23,25-27H,5-10,12-13,16,19-21,31H2,1-4H3,(H2,32,35)(H,33,36)/t22?,23?,25?,26-,27?/m1/s1
InChIKeyLUPSSODFUFSWDP-UYQRJPFMSA-N
XLogP5.31
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.76
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-octan-2-yl-3-phenylpropanamide
CID 43711429
(2R)-2-amino-N-octan-2-yl-3-phenylpropanamide
CID 78985477
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide
CID 134870183
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 10100616
[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate
CID 175180688
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanamide
CID 14991605
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10415062
butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 70548380

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,7-dimethyl-6-oxo-5-pentyltetradecanamide?
The IUPAC name of 2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,7-dimethyl-6-oxo-5-pentyltetradecanamide (CID 174993412) is 2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,7-dimethyl-6-oxo-5-pentyltetradecanamide.
What is the SMILES notation for 2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,7-dimethyl-6-oxo-5-pentyltetradecanamide?
The canonical SMILES for 2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,7-dimethyl-6-oxo-5-pentyltetradecanamide is CCCCCCCC(C)C(=O)C(CCCCC)C(C)CC(NC(=O)[C@H](N)Cc1ccccc1)C(N)=O.
What is the InChIKey of 2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,7-dimethyl-6-oxo-5-pentyltetradecanamide?
The InChIKey is LUPSSODFUFSWDP-UYQRJPFMSA-N. The full InChI is InChI=1S/C30H51N3O3/c1-5-7-9-10-13-16-22(3)28(34)25(19-12-8-6-2)23(4)20-27(29(32)35)33-30(36)26(31)21-24-17-14-11-15-18-24/h11,14-15,17-18,22-23,25-27H,5-10,12-13,16,19-21,31H2,1-4H3,(H2,32,35)(H,33,36)/t22?,23?,25?,26-,27?/m1/s1.
What are the key properties of 2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,7-dimethyl-6-oxo-5-pentyltetradecanamide?
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,7-dimethyl-6-oxo-5-pentyltetradecanamide has a molecular weight of 501.76 g/mol, XLogP of 5.31, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,7-dimethyl-6-oxo-5-pentyltetradecanamide is sourced from PubChem (CID 174993412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).