(3S)-3-[formyl(hydroxy)amino]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide

C22H36N4O4 — CID 89051069

IUPAC(3S)-3-[formyl(hydroxy)amino]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide
SMILESCCC(C)[C@H](NC(=O)C(CC(C)C)[C@H](C(C)C)N(O)C=O)C(=O)Nc1ccccn1
InChIInChI=1S/C22H36N4O4/c1-7-16(6)19(22(29)24-18-10-8-9-11-23-18)25-21(28)17(12-14(2)3)20(15(4)5)26(30)13-27/h8-11,13-17,19-20,30H,7,12H2,1-6H3,(H,25,28)(H,23,24,29)/t16?,17?,19-,20-/m0/s1
InChIKeySMZPWUUYPYYHIV-WXDAQCLHSA-N
MW420.55 g/mol
LogP3.09
Rot. Bonds12

About (3S)-3-[formyl(hydroxy)amino]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide

(3S)-3-[formyl(hydroxy)amino]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide (PubChem CID 89051069) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is (3S)-3-[formyl(hydroxy)amino]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide.

Molecular Properties

Compound Name(3S)-3-[formyl(hydroxy)amino]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide
PubChem CID89051069
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Name(3S)-3-[formyl(hydroxy)amino]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide
SMILESCCC(C)[C@H](NC(=O)C(CC(C)C)[C@H](C(C)C)N(O)C=O)C(=O)Nc1ccccn1
InChIInChI=1S/C22H36N4O4/c1-7-16(6)19(22(29)24-18-10-8-9-11-23-18)25-21(28)17(12-14(2)3)20(15(4)5)26(30)13-27/h8-11,13-17,19-20,30H,7,12H2,1-6H3,(H,25,28)(H,23,24,29)/t16?,17?,19-,20-/m0/s1
InChIKeySMZPWUUYPYYHIV-WXDAQCLHSA-N
XLogP3.09
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]hexanamide
CID 44532107
(2R,3S)-3-[formyl(hydroxy)amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(3-phenylpropyl)octanamide
CID 91311380
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid
CID 70257923
(2S,3S)-2-amino-3-methyl-N-pyridin-2-ylpentanamide;dihydrochloride
CID 139893651
N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]benzamide
CID 970701
N-[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]benzamide
CID 970702
(2R,4S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide
CID 50909047
2-(diethylamino)-N-pyridin-2-ylpropanamide
CID 131880299
(2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid
CID 102504419
(2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide
CID 50897104
N-hydroxy-N'-[3-methyl-5-oxo-5-(pyridin-2-ylamino)pentyl]-3-(2-methylpropyl)-2-propan-2-ylbutanediamide
CID 10342101
(3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid
CID 70082284

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[formyl(hydroxy)amino]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide?
The IUPAC name of (3S)-3-[formyl(hydroxy)amino]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide (CID 89051069) is (3S)-3-[formyl(hydroxy)amino]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide.
What is the SMILES notation for (3S)-3-[formyl(hydroxy)amino]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide?
The canonical SMILES for (3S)-3-[formyl(hydroxy)amino]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide is CCC(C)[C@H](NC(=O)C(CC(C)C)[C@H](C(C)C)N(O)C=O)C(=O)Nc1ccccn1.
What is the InChIKey of (3S)-3-[formyl(hydroxy)amino]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide?
The InChIKey is SMZPWUUYPYYHIV-WXDAQCLHSA-N. The full InChI is InChI=1S/C22H36N4O4/c1-7-16(6)19(22(29)24-18-10-8-9-11-23-18)25-21(28)17(12-14(2)3)20(15(4)5)26(30)13-27/h8-11,13-17,19-20,30H,7,12H2,1-6H3,(H,25,28)(H,23,24,29)/t16?,17?,19-,20-/m0/s1.
What are the key properties of (3S)-3-[formyl(hydroxy)amino]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide?
(3S)-3-[formyl(hydroxy)amino]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide has a molecular weight of 420.55 g/mol, XLogP of 3.09, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[formyl(hydroxy)amino]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide is sourced from PubChem (CID 89051069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).