(3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide

C22H26N4O4 — CID 59094111

IUPAC(3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide
SMILESCN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C1O[C@@H]1C(=O)NCCc1ccccn1
InChIInChI=1S/C22H26N4O4/c1-26(2)22(29)17(14-15-8-4-3-5-9-15)25-21(28)19-18(30-19)20(27)24-13-11-16-10-6-7-12-23-16/h3-10,12,17-19H,11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t17-,18-,19?/m0/s1
InChIKeySXMRSAGDCJGMTG-ADUPEVMXSA-N
MW410.47 g/mol
LogP0.32
Rot. Bonds9

About (3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide

(3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide (PubChem CID 59094111) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is (3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide
PubChem CID59094111
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name(3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide
SMILESCN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C1O[C@@H]1C(=O)NCCc1ccccn1
InChIInChI=1S/C22H26N4O4/c1-26(2)22(29)17(14-15-8-4-3-5-9-15)25-21(28)19-18(30-19)20(27)24-13-11-16-10-6-7-12-23-16/h3-10,12,17-19H,11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t17-,18-,19?/m0/s1
InChIKeySXMRSAGDCJGMTG-ADUPEVMXSA-N
XLogP0.32
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide
CID 24984748
(3S)-2-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide
CID 59763530
2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide
CID 90047939
(2S,3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]oxirane-2,3-dicarboxamide
CID 101428829
3-(dihydroxymethyl)-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide
CID 54412017
tert-butyl N-[[2-[[(2S,3S)-3-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]phenyl]methyl]carbamate
CID 15487475
(2S)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide
CID 89347210
4-fluoro-N-[1-oxo-3-phenyl-1-(2-pyridin-2-ylethylamino)propan-2-yl]benzamide
CID 42695951
(3R)-2-N-[(2S)-1-[[(2S)-1-carbamoyl-2-(4-hydroxyphenyl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide
CID 163492065
(2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67095100
ethane;2-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 142112887
N'-benzyl-N-(2-pyridin-2-ylethyl)oxamide;ethane
CID 90877538

Frequently Asked Questions

What is the IUPAC name of (3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide?
The IUPAC name of (3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide (CID 59094111) is (3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide.
What is the SMILES notation for (3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide?
The canonical SMILES for (3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide is CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C1O[C@@H]1C(=O)NCCc1ccccn1.
What is the InChIKey of (3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide?
The InChIKey is SXMRSAGDCJGMTG-ADUPEVMXSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-26(2)22(29)17(14-15-8-4-3-5-9-15)25-21(28)19-18(30-19)20(27)24-13-11-16-10-6-7-12-23-16/h3-10,12,17-19H,11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t17-,18-,19?/m0/s1.
What are the key properties of (3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide?
(3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide has a molecular weight of 410.47 g/mol, XLogP of 0.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide is sourced from PubChem (CID 59094111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).