(2S,5R)-2-tert-butyl-5-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-8-phenyloctanamide

C27H43N3O5 — CID 159421813

IUPAC(2S,5R)-2-tert-butyl-5-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-8-phenyloctanamide
SMILESC[C@@H]([C@@H](CCCc1ccccc1)C(=O)C[C@H](C(=O)NCCN1CCOCC1)C(C)(C)C)N(O)C=O
InChIInChI=1S/C27H43N3O5/c1-21(30(34)20-31)23(12-8-11-22-9-6-5-7-10-22)25(32)19-24(27(2,3)4)26(33)28-13-14-29-15-17-35-18-16-29/h5-7,9-10,20-21,23-24,34H,8,11-19H2,1-4H3,(H,28,33)/t21-,23+,24+/m0/s1
InChIKeyVCUVRQLYXDYWMK-QPTUXGOLSA-N
MW489.66 g/mol
LogP2.93
Rot. Bonds14

About (2S,5R)-2-tert-butyl-5-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-8-phenyloctanamide

(2S,5R)-2-tert-butyl-5-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-8-phenyloctanamide (PubChem CID 159421813) has the molecular formula C27H43N3O5 and a molecular weight of 489.66 g/mol. Its IUPAC name is (2S,5R)-2-tert-butyl-5-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-8-phenyloctanamide.

Molecular Properties

Compound Name(2S,5R)-2-tert-butyl-5-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-8-phenyloctanamide
PubChem CID159421813
Molecular FormulaC27H43N3O5
Molecular Weight489.66 g/mol
Exact Mass489.32
IUPAC Name(2S,5R)-2-tert-butyl-5-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-8-phenyloctanamide
SMILESC[C@@H]([C@@H](CCCc1ccccc1)C(=O)C[C@H](C(=O)NCCN1CCOCC1)C(C)(C)C)N(O)C=O
InChIInChI=1S/C27H43N3O5/c1-21(30(34)20-31)23(12-8-11-22-9-6-5-7-10-22)25(32)19-24(27(2,3)4)26(33)28-13-14-29-15-17-35-18-16-29/h5-7,9-10,20-21,23-24,34H,8,11-19H2,1-4H3,(H,28,33)/t21-,23+,24+/m0/s1
InChIKeyVCUVRQLYXDYWMK-QPTUXGOLSA-N
XLogP2.93
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(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
2-[[2-benzyl-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
CID 123257241
N-[3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-5-phenyl-2-[1-(phenylmethoxyamino)ethyl]pentanamide
CID 123695596
2-[[2-[(4-chlorophenyl)methyl]-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
CID 123941296
(2S)-2-amino-N-(2-morpholin-4-ylethyl)-4-phenylbutanamide
CID 104983793
N-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
CID 118876979
2-amino-5-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)pentanamide
CID 126595681
N-benzyl-N-[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]butanamide
CID 133148925
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)butanamide
CID 85472914
N-benzyl-3-(2-morpholin-4-ylethylamino)-N-propan-2-ylpropanamide
CID 109016746
2-methyl-1-(4-morpholin-4-ylbutyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171777
3-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]butanamide
CID 95140730

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-tert-butyl-5-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-8-phenyloctanamide?
The IUPAC name of (2S,5R)-2-tert-butyl-5-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-8-phenyloctanamide (CID 159421813) is (2S,5R)-2-tert-butyl-5-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-8-phenyloctanamide.
What is the SMILES notation for (2S,5R)-2-tert-butyl-5-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-8-phenyloctanamide?
The canonical SMILES for (2S,5R)-2-tert-butyl-5-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-8-phenyloctanamide is C[C@@H]([C@@H](CCCc1ccccc1)C(=O)C[C@H](C(=O)NCCN1CCOCC1)C(C)(C)C)N(O)C=O.
What is the InChIKey of (2S,5R)-2-tert-butyl-5-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-8-phenyloctanamide?
The InChIKey is VCUVRQLYXDYWMK-QPTUXGOLSA-N. The full InChI is InChI=1S/C27H43N3O5/c1-21(30(34)20-31)23(12-8-11-22-9-6-5-7-10-22)25(32)19-24(27(2,3)4)26(33)28-13-14-29-15-17-35-18-16-29/h5-7,9-10,20-21,23-24,34H,8,11-19H2,1-4H3,(H,28,33)/t21-,23+,24+/m0/s1.
What are the key properties of (2S,5R)-2-tert-butyl-5-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-8-phenyloctanamide?
(2S,5R)-2-tert-butyl-5-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-8-phenyloctanamide has a molecular weight of 489.66 g/mol, XLogP of 2.93, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-tert-butyl-5-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-8-phenyloctanamide is sourced from PubChem (CID 159421813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).