(2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide

C27H40N4O2 — CID 10456550

IUPAC(2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide
SMILESCCCCCCCCCCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccncc1
InChIInChI=1S/C27H40N4O2/c1-2-3-4-5-6-7-8-9-10-14-19-29-27(33)31-25(22-23-15-12-11-13-16-23)26(32)30-24-17-20-28-21-18-24/h11-13,15-18,20-21,25H,2-10,14,19,22H2,1H3,(H,28,30,32)(H2,29,31,33)/t25-/m0/s1
InChIKeyJJTDIYCLQLMIQO-VWLOTQADSA-N
MW452.64 g/mol
LogP5.85
Rot. Bonds16

About (2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide

(2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide (PubChem CID 10456550) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is (2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide
PubChem CID10456550
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC Name(2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide
SMILESCCCCCCCCCCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccncc1
InChIInChI=1S/C27H40N4O2/c1-2-3-4-5-6-7-8-9-10-14-19-29-27(33)31-25(22-23-15-12-11-13-16-23)26(32)30-24-17-20-28-21-18-24/h11-13,15-18,20-21,25H,2-10,14,19,22H2,1H3,(H,28,30,32)(H2,29,31,33)/t25-/m0/s1
InChIKeyJJTDIYCLQLMIQO-VWLOTQADSA-N
XLogP5.85
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-2-(3-phenylpropylcarbamoylamino)-N-pyridin-4-ylpropanamide
CID 85095637
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
(2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-pyridin-4-ylpropanamide
CID 10248837
2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42757921
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
(2R)-N-cyclopropyl-3-phenyl-2-(pyridin-4-ylcarbamoylamino)propanamide
CID 94798428
1-dodecyl-3-phenylurea
CID 3697946
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
N-(5-methyl-1,2-oxazol-3-yl)-3-phenyl-2-(propylcarbamoylamino)propanamide
CID 110673292
3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
CID 71069948

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide?
The IUPAC name of (2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide (CID 10456550) is (2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide.
What is the SMILES notation for (2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide?
The canonical SMILES for (2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide is CCCCCCCCCCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccncc1.
What is the InChIKey of (2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide?
The InChIKey is JJTDIYCLQLMIQO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H40N4O2/c1-2-3-4-5-6-7-8-9-10-14-19-29-27(33)31-25(22-23-15-12-11-13-16-23)26(32)30-24-17-20-28-21-18-24/h11-13,15-18,20-21,25H,2-10,14,19,22H2,1H3,(H,28,30,32)(H2,29,31,33)/t25-/m0/s1.
What are the key properties of (2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide?
(2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide has a molecular weight of 452.64 g/mol, XLogP of 5.85, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide is sourced from PubChem (CID 10456550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).