(3R)-3-[(3Z)-5-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-N-benzhydryl-2-(1-hydroxyethenyl)-4-oxoazetidine-1-carboxamide

C28H31N3O3 — CID 174177239

IUPAC(3R)-3-[(3Z)-5-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-N-benzhydryl-2-(1-hydroxyethenyl)-4-oxoazetidine-1-carboxamide
SMILESC=C(N)/C=C(\C=C/C)CC[C@H]1C(=O)N(C(=O)NC(c2ccccc2)c2ccccc2)C1C(=C)O
InChIInChI=1S/C28H31N3O3/c1-4-11-21(18-19(2)29)16-17-24-26(20(3)32)31(27(24)33)28(34)30-25(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h4-15,18,24-26,32H,2-3,16-17,29H2,1H3,(H,30,34)/b11-4-,21-18+/t24-,26?/m1/s1
InChIKeyQWOJALAICHPQSX-KOGJCYICSA-N
MW457.57 g/mol
LogP5.14
Rot. Bonds9

About (3R)-3-[(3Z)-5-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-N-benzhydryl-2-(1-hydroxyethenyl)-4-oxoazetidine-1-carboxamide

(3R)-3-[(3Z)-5-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-N-benzhydryl-2-(1-hydroxyethenyl)-4-oxoazetidine-1-carboxamide (PubChem CID 174177239) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (3R)-3-[(3Z)-5-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-N-benzhydryl-2-(1-hydroxyethenyl)-4-oxoazetidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(3Z)-5-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-N-benzhydryl-2-(1-hydroxyethenyl)-4-oxoazetidine-1-carboxamide
PubChem CID174177239
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(3R)-3-[(3Z)-5-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-N-benzhydryl-2-(1-hydroxyethenyl)-4-oxoazetidine-1-carboxamide
SMILESC=C(N)/C=C(\C=C/C)CC[C@H]1C(=O)N(C(=O)NC(c2ccccc2)c2ccccc2)C1C(=C)O
InChIInChI=1S/C28H31N3O3/c1-4-11-21(18-19(2)29)16-17-24-26(20(3)32)31(27(24)33)28(34)30-25(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h4-15,18,24-26,32H,2-3,16-17,29H2,1H3,(H,30,34)/b11-4-,21-18+/t24-,26?/m1/s1
InChIKeyQWOJALAICHPQSX-KOGJCYICSA-N
XLogP5.14
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3R)-3-[(3Z)-5-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-N-benzhydryl-2-(1-hydroxyethenyl)-4-oxoazetidine-1-carboxamide with MolForge

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Related Compounds

(2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
CID 118299490
3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
CID 174178764
N-benzhydrylbut-2-enamide
CID 78906490
(2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
CID 118299484
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide
CID 118299696
1-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 123426541
(2S,3R)-N-benzhydryl-2-[(1R)-1-hydroxyethyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-1-carboxamide
CID 147307261
benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 163884229
N-benzhydryl-2-(difluoromethyl)-4-oxoazetidine-1-carboxamide
CID 144899971
2-[(Z)-1-amino-2-hydrazinylethenyl]-N-benzhydryl-4-oxoazetidine-1-carboxamide
CID 144899681
(2R,3S)-3-[(2-amino-4-pyridinyl)methyl]-N-benzhydryl-2-methylsulfonyl-4-oxoazetidine-1-carboxamide
CID 118303472
benzyl 2-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyacetate
CID 139747714

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3Z)-5-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-N-benzhydryl-2-(1-hydroxyethenyl)-4-oxoazetidine-1-carboxamide?
The IUPAC name of (3R)-3-[(3Z)-5-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-N-benzhydryl-2-(1-hydroxyethenyl)-4-oxoazetidine-1-carboxamide (CID 174177239) is (3R)-3-[(3Z)-5-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-N-benzhydryl-2-(1-hydroxyethenyl)-4-oxoazetidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[(3Z)-5-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-N-benzhydryl-2-(1-hydroxyethenyl)-4-oxoazetidine-1-carboxamide?
The canonical SMILES for (3R)-3-[(3Z)-5-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-N-benzhydryl-2-(1-hydroxyethenyl)-4-oxoazetidine-1-carboxamide is C=C(N)/C=C(\C=C/C)CC[C@H]1C(=O)N(C(=O)NC(c2ccccc2)c2ccccc2)C1C(=C)O.
What is the InChIKey of (3R)-3-[(3Z)-5-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-N-benzhydryl-2-(1-hydroxyethenyl)-4-oxoazetidine-1-carboxamide?
The InChIKey is QWOJALAICHPQSX-KOGJCYICSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-4-11-21(18-19(2)29)16-17-24-26(20(3)32)31(27(24)33)28(34)30-25(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h4-15,18,24-26,32H,2-3,16-17,29H2,1H3,(H,30,34)/b11-4-,21-18+/t24-,26?/m1/s1.
What are the key properties of (3R)-3-[(3Z)-5-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-N-benzhydryl-2-(1-hydroxyethenyl)-4-oxoazetidine-1-carboxamide?
(3R)-3-[(3Z)-5-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-N-benzhydryl-2-(1-hydroxyethenyl)-4-oxoazetidine-1-carboxamide has a molecular weight of 457.57 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3Z)-5-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-N-benzhydryl-2-(1-hydroxyethenyl)-4-oxoazetidine-1-carboxamide is sourced from PubChem (CID 174177239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).