(2S)-2-[(3S)-3-[2-(hydroxyamino)-2-oxoethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide

C25H38N4O5 — CID 163719470

IUPAC(2S)-2-[(3S)-3-[2-(hydroxyamino)-2-oxoethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
SMILESCC(C)C[C@@]1(CC(=O)NO)CCN([C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)C1=O
InChIInChI=1S/C25H38N4O5/c1-19(2)17-25(18-22(30)27-33)8-10-29(24(25)32)21(16-20-6-4-3-5-7-20)23(31)26-9-11-28-12-14-34-15-13-28/h3-7,19,21,33H,8-18H2,1-2H3,(H,26,31)(H,27,30)/t21-,25+/m0/s1
InChIKeyKQGOCFWQQWRFIN-SQJMNOBHSA-N
MW474.60 g/mol
LogP1.21
Rot. Bonds11

About (2S)-2-[(3S)-3-[2-(hydroxyamino)-2-oxoethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide

(2S)-2-[(3S)-3-[2-(hydroxyamino)-2-oxoethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide (PubChem CID 163719470) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[2-(hydroxyamino)-2-oxoethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-[2-(hydroxyamino)-2-oxoethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
PubChem CID163719470
Molecular FormulaC25H38N4O5
Molecular Weight474.60 g/mol
Exact Mass474.28
IUPAC Name(2S)-2-[(3S)-3-[2-(hydroxyamino)-2-oxoethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
SMILESCC(C)C[C@@]1(CC(=O)NO)CCN([C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)C1=O
InChIInChI=1S/C25H38N4O5/c1-19(2)17-25(18-22(30)27-33)8-10-29(24(25)32)21(16-20-6-4-3-5-7-20)23(31)26-9-11-28-12-14-34-15-13-28/h3-7,19,21,33H,8-18H2,1-2H3,(H,26,31)(H,27,30)/t21-,25+/m0/s1
InChIKeyKQGOCFWQQWRFIN-SQJMNOBHSA-N
XLogP1.21
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(2-morpholin-4-ylethyl)-3-phenyl-2-pyrrol-1-ylpropanamide
CID 110205726
2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 110355487
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 121452302
(2S)-2-amino-N-(2-morpholin-4-ylethyl)-4-phenylbutanamide
CID 104983793
(2R)-2-[2-(2-methylpropyl)phenyl]-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
CID 121452297
3-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]butanamide
CID 95140730
3-methyl-N-[(1R)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]butanamide
CID 95140732
2-amino-N-(2-morpholin-4-ylethyl)-2-phenylacetamide;dihydrochloride
CID 119827759
2-[(4-chlorophenyl)methyl-propanoylamino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 133214559
N-benzyl-N-[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]butanamide
CID 133148925
[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl] benzenecarbodithioate
CID 87805860
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-[2-(hydroxyamino)-2-oxoethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3S)-3-[2-(hydroxyamino)-2-oxoethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide (CID 163719470) is (2S)-2-[(3S)-3-[2-(hydroxyamino)-2-oxoethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3S)-3-[2-(hydroxyamino)-2-oxoethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3S)-3-[2-(hydroxyamino)-2-oxoethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide is CC(C)C[C@@]1(CC(=O)NO)CCN([C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)C1=O.
What is the InChIKey of (2S)-2-[(3S)-3-[2-(hydroxyamino)-2-oxoethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide?
The InChIKey is KQGOCFWQQWRFIN-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-19(2)17-25(18-22(30)27-33)8-10-29(24(25)32)21(16-20-6-4-3-5-7-20)23(31)26-9-11-28-12-14-34-15-13-28/h3-7,19,21,33H,8-18H2,1-2H3,(H,26,31)(H,27,30)/t21-,25+/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-[2-(hydroxyamino)-2-oxoethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide?
(2S)-2-[(3S)-3-[2-(hydroxyamino)-2-oxoethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide has a molecular weight of 474.60 g/mol, XLogP of 1.21, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-[2-(hydroxyamino)-2-oxoethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide is sourced from PubChem (CID 163719470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).