(2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]pentanamide

C24H33N3O4 — CID 57160966

IUPAC(2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]pentanamide
SMILESCCC(CCc1cccc(O)c1O)NC(=O)[C@@H](NC(=O)Cc1cccnc1)C(C)CC
InChIInChI=1S/C24H33N3O4/c1-4-16(3)22(27-21(29)14-17-8-7-13-25-15-17)24(31)26-19(5-2)12-11-18-9-6-10-20(28)23(18)30/h6-10,13,15-16,19,22,28,30H,4-5,11-12,14H2,1-3H3,(H,26,31)(H,27,29)/t16?,19?,22-/m0/s1
InChIKeyOJYUNPBFNFURRV-NZBFNNPHSA-N
MW427.55 g/mol
LogP3.09
Rot. Bonds11

About (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]pentanamide

(2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]pentanamide (PubChem CID 57160966) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]pentanamide
PubChem CID57160966
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name(2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]pentanamide
SMILESCCC(CCc1cccc(O)c1O)NC(=O)[C@@H](NC(=O)Cc1cccnc1)C(C)CC
InChIInChI=1S/C24H33N3O4/c1-4-16(3)22(27-21(29)14-17-8-7-13-25-15-17)24(31)26-19(5-2)12-11-18-9-6-10-20(28)23(18)30/h6-10,13,15-16,19,22,28,30H,4-5,11-12,14H2,1-3H3,(H,26,31)(H,27,29)/t16?,19?,22-/m0/s1
InChIKeyOJYUNPBFNFURRV-NZBFNNPHSA-N
XLogP3.09
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide
CID 91142794
N-(1-hydroxypentan-3-yl)-2-pyridin-3-ylacetamide
CID 115767168
3-hydroxy-2-[(2-pyridin-3-ylacetyl)amino]butanoic acid
CID 55100610
N-(4-hydroxybutan-2-yl)-2-pyridin-3-ylacetamide
CID 115283484
ethyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690912
3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid
CID 4544659
N-pentan-3-yl-2-(2-pyridin-3-ylethylamino)propanamide
CID 60913079
methyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690739
4-pyridin-3-ylbutan-2-ylcarbamic acid
CID 146273639
N-(1-hydroxypropan-2-yl)-2-pyridin-3-ylacetamide
CID 62691061
(3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2R)-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 10011234
N-[(4S)-4-methyl-2-oxohexan-3-yl]-2-phenylacetamide
CID 142272492

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]pentanamide?
The IUPAC name of (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]pentanamide (CID 57160966) is (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]pentanamide.
What is the SMILES notation for (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]pentanamide?
The canonical SMILES for (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]pentanamide is CCC(CCc1cccc(O)c1O)NC(=O)[C@@H](NC(=O)Cc1cccnc1)C(C)CC.
What is the InChIKey of (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]pentanamide?
The InChIKey is OJYUNPBFNFURRV-NZBFNNPHSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-4-16(3)22(27-21(29)14-17-8-7-13-25-15-17)24(31)26-19(5-2)12-11-18-9-6-10-20(28)23(18)30/h6-10,13,15-16,19,22,28,30H,4-5,11-12,14H2,1-3H3,(H,26,31)(H,27,29)/t16?,19?,22-/m0/s1.
What are the key properties of (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]pentanamide?
(2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]pentanamide has a molecular weight of 427.55 g/mol, XLogP of 3.09, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]pentanamide is sourced from PubChem (CID 57160966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).