(2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide

C25H34N4O2 — CID 102383015

IUPAC(2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](/N=C/c1ccccn1)C(C)(C)C
InChIInChI=1S/C25H34N4O2/c1-5-6-15-27-23(30)21(17-19-12-8-7-9-13-19)29-24(31)22(25(2,3)4)28-18-20-14-10-11-16-26-20/h7-14,16,18,21-22H,5-6,15,17H2,1-4H3,(H,27,30)(H,29,31)/b28-18+/t21-,22+/m0/s1
InChIKeyXQGGDMVWUOLFSC-OGYKJAPHSA-N
MW422.57 g/mol
LogP3.56
Rot. Bonds10

About (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide

(2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide (PubChem CID 102383015) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide
PubChem CID102383015
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name(2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](/N=C/c1ccccn1)C(C)(C)C
InChIInChI=1S/C25H34N4O2/c1-5-6-15-27-23(30)21(17-19-12-8-7-9-13-19)29-24(31)22(25(2,3)4)28-18-20-14-10-11-16-26-20/h7-14,16,18,21-22H,5-6,15,17H2,1-4H3,(H,27,30)(H,29,31)/b28-18+/t21-,22+/m0/s1
InChIKeyXQGGDMVWUOLFSC-OGYKJAPHSA-N
XLogP3.56
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-[(6-propan-2-yloxy-2-pyridinyl)methylideneamino]butanamide
CID 101106441
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid
CID 174231934
(2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide
CID 10456550

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide?
The IUPAC name of (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide (CID 102383015) is (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide is CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](/N=C/c1ccccn1)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide?
The InChIKey is XQGGDMVWUOLFSC-OGYKJAPHSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-5-6-15-27-23(30)21(17-19-12-8-7-9-13-19)29-24(31)22(25(2,3)4)28-18-20-14-10-11-16-26-20/h7-14,16,18,21-22H,5-6,15,17H2,1-4H3,(H,27,30)(H,29,31)/b28-18+/t21-,22+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide?
(2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide has a molecular weight of 422.57 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide is sourced from PubChem (CID 102383015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).