(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide

C22H35N3O5 — CID 85472665

IUPAC(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide
SMILESC[C@@H]([C@@H](CCCc1ccccc1)C(=O)N[C@H](C(=O)NCCO)C(C)(C)C)N(O)C=O
InChIInChI=1S/C22H35N3O5/c1-16(25(30)15-27)18(12-8-11-17-9-6-5-7-10-17)20(28)24-19(22(2,3)4)21(29)23-13-14-26/h5-7,9-10,15-16,18-19,26,30H,8,11-14H2,1-4H3,(H,23,29)(H,24,28)/t16-,18+,19+/m0/s1
InChIKeyHZFNLQVDMMRCIT-QXAKKESOSA-N
MW421.54 g/mol
LogP1.50
Rot. Bonds12

About (2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide

(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide (PubChem CID 85472665) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide
PubChem CID85472665
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Name(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide
SMILESC[C@@H]([C@@H](CCCc1ccccc1)C(=O)N[C@H](C(=O)NCCO)C(C)(C)C)N(O)C=O
InChIInChI=1S/C22H35N3O5/c1-16(25(30)15-27)18(12-8-11-17-9-6-5-7-10-17)20(28)24-19(22(2,3)4)21(29)23-13-14-26/h5-7,9-10,15-16,18-19,26,30H,8,11-14H2,1-4H3,(H,23,29)(H,24,28)/t16-,18+,19+/m0/s1
InChIKeyHZFNLQVDMMRCIT-QXAKKESOSA-N
XLogP1.50
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.50
H-Bond Donors ≤ 54
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

N-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
CID 118876979
(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
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)butanamide
CID 85472914
2-[[2-benzyl-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
CID 123257241
(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-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide
CID 90691763
(2S,5R)-2-tert-butyl-5-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-8-phenyloctanamide
CID 159421813
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide
CID 163880506
2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid
CID 88710430
3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018124
N-[3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-5-phenyl-2-[1-(phenylmethoxyamino)ethyl]pentanamide
CID 123695596
N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
CID 22096262

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide?
The IUPAC name of (2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide (CID 85472665) is (2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide.
What is the SMILES notation for (2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide?
The canonical SMILES for (2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide is C[C@@H]([C@@H](CCCc1ccccc1)C(=O)N[C@H](C(=O)NCCO)C(C)(C)C)N(O)C=O.
What is the InChIKey of (2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide?
The InChIKey is HZFNLQVDMMRCIT-QXAKKESOSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-16(25(30)15-27)18(12-8-11-17-9-6-5-7-10-17)20(28)24-19(22(2,3)4)21(29)23-13-14-26/h5-7,9-10,15-16,18-19,26,30H,8,11-14H2,1-4H3,(H,23,29)(H,24,28)/t16-,18+,19+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide?
(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide has a molecular weight of 421.54 g/mol, XLogP of 1.50, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide is sourced from PubChem (CID 85472665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).