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

C24H40N4O4 — CID 118876979

IUPACN-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
SMILESC[C@@H](C(CCCc1ccccc1)C(=O)NC(C(=O)NCCN(C)C)C(C)(C)C)N(O)C=O
InChIInChI=1S/C24H40N4O4/c1-18(28(32)17-29)20(14-10-13-19-11-8-7-9-12-19)22(30)26-21(24(2,3)4)23(31)25-15-16-27(5)6/h7-9,11-12,17-18,20-21,32H,10,13-16H2,1-6H3,(H,25,31)(H,26,30)/t18-,20?,21?/m0/s1
InChIKeyDGAPDZDPDMXMFJ-PELRDEGISA-N
MW448.61 g/mol
LogP2.07
Rot. Bonds13

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

N-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide (PubChem CID 118876979) has the molecular formula C24H40N4O4 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
PubChem CID118876979
Molecular FormulaC24H40N4O4
Molecular Weight448.61 g/mol
Exact Mass448.30
IUPAC NameN-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
SMILESC[C@@H](C(CCCc1ccccc1)C(=O)NC(C(=O)NCCN(C)C)C(C)(C)C)N(O)C=O
InChIInChI=1S/C24H40N4O4/c1-18(28(32)17-29)20(14-10-13-19-11-8-7-9-12-19)22(30)26-21(24(2,3)4)23(31)25-15-16-27(5)6/h7-9,11-12,17-18,20-21,32H,10,13-16H2,1-6H3,(H,25,31)(H,26,30)/t18-,20?,21?/m0/s1
InChIKeyDGAPDZDPDMXMFJ-PELRDEGISA-N
XLogP2.07
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 52.07
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)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide
CID 85472665
(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
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide
CID 163880506
(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
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
N-[2-(dimethylamino)ethyl]-2,2-dimethyl-N'-(3-phenylpropyl)propanediamide
CID 108960228
N-[3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-5-phenyl-2-[1-(phenylmethoxyamino)ethyl]pentanamide
CID 123695596

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide?
The IUPAC name of N-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide (CID 118876979) is N-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide?
The canonical SMILES for N-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide is C[C@@H](C(CCCc1ccccc1)C(=O)NC(C(=O)NCCN(C)C)C(C)(C)C)N(O)C=O.
What is the InChIKey of N-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide?
The InChIKey is DGAPDZDPDMXMFJ-PELRDEGISA-N. The full InChI is InChI=1S/C24H40N4O4/c1-18(28(32)17-29)20(14-10-13-19-11-8-7-9-12-19)22(30)26-21(24(2,3)4)23(31)25-15-16-27(5)6/h7-9,11-12,17-18,20-21,32H,10,13-16H2,1-6H3,(H,25,31)(H,26,30)/t18-,20?,21?/m0/s1.
What are the key properties of N-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide?
N-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide has a molecular weight of 448.61 g/mol, XLogP of 2.07, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide is sourced from PubChem (CID 118876979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).