(2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide

C22H33N3O3 — CID 54652115

IUPAC(2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CN(C)C(=O)CC)N(C(=O)NCCC)[C@H]2CO)cc1
InChIInChI=1S/C22H33N3O3/c1-5-8-16-9-11-17(12-10-16)21-18(14-24(4)20(27)7-3)25(19(21)15-26)22(28)23-13-6-2/h5,8-12,18-19,21,26H,6-7,13-15H2,1-4H3,(H,23,28)/b8-5+/t18-,19+,21-/m1/s1
InChIKeyZWWIZDOUHZQQDN-HFBJQBFJSA-N
MW387.52 g/mol
LogP2.84
Rot. Bonds8

About (2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide

(2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide (PubChem CID 54652115) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is (2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide
PubChem CID54652115
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name(2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CN(C)C(=O)CC)N(C(=O)NCCC)[C@H]2CO)cc1
InChIInChI=1S/C22H33N3O3/c1-5-8-16-9-11-17(12-10-16)21-18(14-24(4)20(27)7-3)25(19(21)15-26)22(28)23-13-6-2/h5,8-12,18-19,21,26H,6-7,13-15H2,1-4H3,(H,23,28)/b8-5+/t18-,19+,21-/m1/s1
InChIKeyZWWIZDOUHZQQDN-HFBJQBFJSA-N
XLogP2.84
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide
CID 54651574
N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide
CID 54652199
N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide
CID 54652209
N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide
CID 54651656
1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea
CID 54652218
N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide
CID 54651675
N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 54652151
N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54651964
N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54651962
N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-ethylacetamide
CID 54651689
N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide
CID 54651909
(2R,3R,4R)-2-(acetamidomethyl)-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide
CID 54651898

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide?
The IUPAC name of (2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide (CID 54652115) is (2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide.
What is the SMILES notation for (2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide?
The canonical SMILES for (2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide is C/C=C/c1ccc([C@@H]2[C@@H](CN(C)C(=O)CC)N(C(=O)NCCC)[C@H]2CO)cc1.
What is the InChIKey of (2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide?
The InChIKey is ZWWIZDOUHZQQDN-HFBJQBFJSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-5-8-16-9-11-17(12-10-16)21-18(14-24(4)20(27)7-3)25(19(21)15-26)22(28)23-13-6-2/h5,8-12,18-19,21,26H,6-7,13-15H2,1-4H3,(H,23,28)/b8-5+/t18-,19+,21-/m1/s1.
What are the key properties of (2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide?
(2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide has a molecular weight of 387.52 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide is sourced from PubChem (CID 54652115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).