(2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide

C25H29N3O6 — CID 25147252

IUPAC(2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CCC(=O)N2C[C@@H](NC(=O)/C=C/c3ccccc3)C[C@H]2C(=O)NO)cc1OC
InChIInChI=1S/C25H29N3O6/c1-33-21-11-8-18(14-22(21)34-2)10-13-24(30)28-16-19(15-20(28)25(31)27-32)26-23(29)12-9-17-6-4-3-5-7-17/h3-9,11-12,14,19-20,32H,10,13,15-16H2,1-2H3,(H,26,29)(H,27,31)/b12-9+/t19-,20-/m0/s1
InChIKeyXOPFIARROALHID-UNERYHBUSA-N
MW467.52 g/mol
LogP1.94
Rot. Bonds9

About (2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide

(2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide (PubChem CID 25147252) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is (2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide
PubChem CID25147252
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name(2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CCC(=O)N2C[C@@H](NC(=O)/C=C/c3ccccc3)C[C@H]2C(=O)NO)cc1OC
InChIInChI=1S/C25H29N3O6/c1-33-21-11-8-18(14-22(21)34-2)10-13-24(30)28-16-19(15-20(28)25(31)27-32)26-23(29)12-9-17-6-4-3-5-7-17/h3-9,11-12,14,19-20,32H,10,13,15-16H2,1-2H3,(H,26,29)(H,27,31)/b12-9+/t19-,20-/m0/s1
InChIKeyXOPFIARROALHID-UNERYHBUSA-N
XLogP1.94
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate
CID 141075521
(Z)-N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-phenylprop-2-enamide
CID 7255727
methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate
CID 141116158
methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate
CID 129035864
2-(3,4-dimethoxyphenyl)ethyl (E)-3-phenylprop-2-enoate
CID 155112210
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-phenylacetamide
CID 108551307
(E)-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188929
methyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 141060751
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
[3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]cyclohexyl] N-phenylcarbamate
CID 71960595
(E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 17452538

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide (CID 25147252) is (2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide is COc1ccc(CCC(=O)N2C[C@@H](NC(=O)/C=C/c3ccccc3)C[C@H]2C(=O)NO)cc1OC.
What is the InChIKey of (2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide?
The InChIKey is XOPFIARROALHID-UNERYHBUSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-33-21-11-8-18(14-22(21)34-2)10-13-24(30)28-16-19(15-20(28)25(31)27-32)26-23(29)12-9-17-6-4-3-5-7-17/h3-9,11-12,14,19-20,32H,10,13,15-16H2,1-2H3,(H,26,29)(H,27,31)/b12-9+/t19-,20-/m0/s1.
What are the key properties of (2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide?
(2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25147252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).