(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide

C27H38N4O4 — CID 90691763

IUPAC(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide
SMILESCCC[C@@H]([C@@H](CCCc1ccccc1)C(=O)N[C@H](C(=O)Nc1cccnc1)C(C)(C)C)N(O)C=O
InChIInChI=1S/C27H38N4O4/c1-5-11-23(31(35)19-32)22(16-9-14-20-12-7-6-8-13-20)25(33)30-24(27(2,3)4)26(34)29-21-15-10-17-28-18-21/h6-8,10,12-13,15,17-19,22-24,35H,5,9,11,14,16H2,1-4H3,(H,29,34)(H,30,33)/t22-,23+,24-/m1/s1
InChIKeyCYAWKSZBVIFJEZ-TZRRMPRUSA-N
MW482.63 g/mol
LogP4.21
Rot. Bonds13

About (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide

(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide (PubChem CID 90691763) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide
PubChem CID90691763
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide
SMILESCCC[C@@H]([C@@H](CCCc1ccccc1)C(=O)N[C@H](C(=O)Nc1cccnc1)C(C)(C)C)N(O)C=O
InChIInChI=1S/C27H38N4O4/c1-5-11-23(31(35)19-32)22(16-9-14-20-12-7-6-8-13-20)25(33)30-24(27(2,3)4)26(34)29-21-15-10-17-28-18-21/h6-8,10,12-13,15,17-19,22-24,35H,5,9,11,14,16H2,1-4H3,(H,29,34)(H,30,33)/t22-,23+,24-/m1/s1
InChIKeyCYAWKSZBVIFJEZ-TZRRMPRUSA-N
XLogP4.21
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.21
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)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide
CID 91185443
(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide
CID 91015129
(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide
CID 85472665
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)butanamide
CID 85472914
N-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
CID 118876979
(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)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
CID 85472541
6,6,6-trifluoro-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanoic acid
CID 21256875
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide
CID 163880506
N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
CID 22096262
3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018124
1-pyridin-3-ylheptan-4-ylcarbamic acid
CID 22155280

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide?
The IUPAC name of (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide (CID 90691763) is (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide.
What is the SMILES notation for (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide?
The canonical SMILES for (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide is CCC[C@@H]([C@@H](CCCc1ccccc1)C(=O)N[C@H](C(=O)Nc1cccnc1)C(C)(C)C)N(O)C=O.
What is the InChIKey of (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide?
The InChIKey is CYAWKSZBVIFJEZ-TZRRMPRUSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-5-11-23(31(35)19-32)22(16-9-14-20-12-7-6-8-13-20)25(33)30-24(27(2,3)4)26(34)29-21-15-10-17-28-18-21/h6-8,10,12-13,15,17-19,22-24,35H,5,9,11,14,16H2,1-4H3,(H,29,34)(H,30,33)/t22-,23+,24-/m1/s1.
What are the key properties of (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide?
(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide has a molecular weight of 482.63 g/mol, XLogP of 4.21, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide is sourced from PubChem (CID 90691763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).