methyl 4-[[(2S)-1-(4-hydroxypiperidin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]carbamoyl]benzoate

C23H33N3O5 — CID 170150281

IUPACmethyl 4-[[(2S)-1-(4-hydroxypiperidin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]carbamoyl]benzoate
SMILESC=CCN(C)CCC[C@H](NC(=O)c1ccc(C(=O)OC)cc1)C(=O)N1CCC(O)CC1
InChIInChI=1S/C23H33N3O5/c1-4-13-25(2)14-5-6-20(22(29)26-15-11-19(27)12-16-26)24-21(28)17-7-9-18(10-8-17)23(30)31-3/h4,7-10,19-20,27H,1,5-6,11-16H2,2-3H3,(H,24,28)/t20-/m0/s1
InChIKeySWKZDSKOCUZNIO-FQEVSTJZSA-N
MW431.53 g/mol
LogP1.45
Rot. Bonds10

About methyl 4-[[(2S)-1-(4-hydroxypiperidin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]carbamoyl]benzoate

methyl 4-[[(2S)-1-(4-hydroxypiperidin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]carbamoyl]benzoate (PubChem CID 170150281) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-(4-hydroxypiperidin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-(4-hydroxypiperidin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]carbamoyl]benzoate
PubChem CID170150281
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Namemethyl 4-[[(2S)-1-(4-hydroxypiperidin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]carbamoyl]benzoate
SMILESC=CCN(C)CCC[C@H](NC(=O)c1ccc(C(=O)OC)cc1)C(=O)N1CCC(O)CC1
InChIInChI=1S/C23H33N3O5/c1-4-13-25(2)14-5-6-20(22(29)26-15-11-19(27)12-16-26)24-21(28)17-7-9-18(10-8-17)23(30)31-3/h4,7-10,19-20,27H,1,5-6,11-16H2,2-3H3,(H,24,28)/t20-/m0/s1
InChIKeySWKZDSKOCUZNIO-FQEVSTJZSA-N
XLogP1.45
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(4-methylpiperazin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 155104897
N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide
CID 67663041
N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488184
methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate
CID 170758157
4-fluoro-N-[5-hydroxy-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 123672364
N-[(2S)-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-[4-(trideuteriomethyl)piperazin-1-yl]pentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488187
methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 155503093
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-hydroxypiperidin-1-yl)-1-oxopentan-2-yl]-4-(hydroxymethyl)benzamide
CID 155104877
methyl 4-[[bis(prop-2-enyl)amino]methyl]benzoate
CID 10263907
methyl 4-[bis(prop-2-enyl)amino]benzoate
CID 11806509
methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate
CID 60579417
4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene
CID 145139018

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-(4-hydroxypiperidin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(2S)-1-(4-hydroxypiperidin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]carbamoyl]benzoate (CID 170150281) is methyl 4-[[(2S)-1-(4-hydroxypiperidin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-1-(4-hydroxypiperidin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(2S)-1-(4-hydroxypiperidin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]carbamoyl]benzoate is C=CCN(C)CCC[C@H](NC(=O)c1ccc(C(=O)OC)cc1)C(=O)N1CCC(O)CC1.
What is the InChIKey of methyl 4-[[(2S)-1-(4-hydroxypiperidin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]carbamoyl]benzoate?
The InChIKey is SWKZDSKOCUZNIO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-4-13-25(2)14-5-6-20(22(29)26-15-11-19(27)12-16-26)24-21(28)17-7-9-18(10-8-17)23(30)31-3/h4,7-10,19-20,27H,1,5-6,11-16H2,2-3H3,(H,24,28)/t20-/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-(4-hydroxypiperidin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]carbamoyl]benzoate?
methyl 4-[[(2S)-1-(4-hydroxypiperidin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]carbamoyl]benzoate has a molecular weight of 431.53 g/mol, XLogP of 1.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-(4-hydroxypiperidin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 170150281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).