(2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide

C22H34N4O6 — CID 163631383

IUPAC(2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide
SMILESCOc1ccc(C[C@@H](O)C(=O)NCC(C)C(=O)N2CC[C@H]2C(=O)NCCN(C)C)cc1O
InChIInChI=1S/C22H34N4O6/c1-14(22(31)26-9-7-16(26)20(29)23-8-10-25(2)3)13-24-21(30)18(28)12-15-5-6-19(32-4)17(27)11-15/h5-6,11,14,16,18,27-28H,7-10,12-13H2,1-4H3,(H,23,29)(H,24,30)/t14?,16-,18+/m0/s1
InChIKeyHWJJELMMFCXGFP-RNYWFIABSA-N
MW450.54 g/mol
LogP-0.66
Rot. Bonds11

About (2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide

(2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide (PubChem CID 163631383) has the molecular formula C22H34N4O6 and a molecular weight of 450.54 g/mol. Its IUPAC name is (2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide
PubChem CID163631383
Molecular FormulaC22H34N4O6
Molecular Weight450.54 g/mol
Exact Mass450.25
IUPAC Name(2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide
SMILESCOc1ccc(C[C@@H](O)C(=O)NCC(C)C(=O)N2CC[C@H]2C(=O)NCCN(C)C)cc1O
InChIInChI=1S/C22H34N4O6/c1-14(22(31)26-9-7-16(26)20(29)23-8-10-25(2)3)13-24-21(30)18(28)12-15-5-6-19(32-4)17(27)11-15/h5-6,11,14,16,18,27-28H,7-10,12-13H2,1-4H3,(H,23,29)(H,24,30)/t14?,16-,18+/m0/s1
InChIKeyHWJJELMMFCXGFP-RNYWFIABSA-N
XLogP-0.66
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide with MolForge

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Related Compounds

methyl 1-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]piperidine-2-carboxylate
CID 112531529
N,N'-bis[2-(dimethylamino)ethyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]propanediamide
CID 11960551
1-(3,4-dimethoxyphenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
CID 108789839
3-(3,4-dihydroxyphenyl)-N-[1-(2-formylazetidin-1-yl)-1-oxopropan-2-yl]-2-hydroxy-N-methylpropanamide
CID 131968744
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 94013189
S-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate
CID 169430768
1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 86826853
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(dimethylamino)ethyl]urea
CID 108896807
S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate
CID 130441049
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
2-cyclopentyl-2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 42842766

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide (CID 163631383) is (2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide is COc1ccc(C[C@@H](O)C(=O)NCC(C)C(=O)N2CC[C@H]2C(=O)NCCN(C)C)cc1O.
What is the InChIKey of (2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide?
The InChIKey is HWJJELMMFCXGFP-RNYWFIABSA-N. The full InChI is InChI=1S/C22H34N4O6/c1-14(22(31)26-9-7-16(26)20(29)23-8-10-25(2)3)13-24-21(30)18(28)12-15-5-6-19(32-4)17(27)11-15/h5-6,11,14,16,18,27-28H,7-10,12-13H2,1-4H3,(H,23,29)(H,24,30)/t14?,16-,18+/m0/s1.
What are the key properties of (2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide?
(2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide has a molecular weight of 450.54 g/mol, XLogP of -0.66, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide is sourced from PubChem (CID 163631383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).