(2S)-N-(2-hydroxyethyl)-N'-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-prop-2-enylbutanediamide

C25H32N2O5 — CID 122412442

IUPAC(2S)-N-(2-hydroxyethyl)-N'-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-prop-2-enylbutanediamide
SMILESC=CCC(CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCO
InChIInChI=1S/C25H32N2O5/c1-2-6-21(25(31)26-13-14-28)16-24(30)27-22(17-29)15-19-9-11-23(12-10-19)32-18-20-7-4-3-5-8-20/h2-5,7-12,21-22,28-29H,1,6,13-18H2,(H,26,31)(H,27,30)/t21?,22-/m0/s1
InChIKeyDSURYEFICYTUQL-KEKNWZKVSA-N
MW440.54 g/mol
LogP1.98
Rot. Bonds14

About (2S)-N-(2-hydroxyethyl)-N'-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-prop-2-enylbutanediamide

(2S)-N-(2-hydroxyethyl)-N'-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-prop-2-enylbutanediamide (PubChem CID 122412442) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (2S)-N-(2-hydroxyethyl)-N'-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2S)-N-(2-hydroxyethyl)-N'-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-prop-2-enylbutanediamide
PubChem CID122412442
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(2S)-N-(2-hydroxyethyl)-N'-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-prop-2-enylbutanediamide
SMILESC=CCC(CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCO
InChIInChI=1S/C25H32N2O5/c1-2-6-21(25(31)26-13-14-28)16-24(30)27-22(17-29)15-19-9-11-23(12-10-19)32-18-20-7-4-3-5-8-20/h2-5,7-12,21-22,28-29H,1,6,13-18H2,(H,26,31)(H,27,30)/t21?,22-/m0/s1
InChIKeyDSURYEFICYTUQL-KEKNWZKVSA-N
XLogP1.98
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-(2-hydroxyethyl)-N'-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-prop-2-enylbutanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(2-hydroxypropyl)-2-prop-2-enylbutanediamide
CID 3432302
N'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(1-hydroxypropan-2-yl)-2-prop-2-enylbutanediamide
CID 5086452
2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2R)-2-benzylhex-5-enoate
CID 122404812
[(1R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylpent-4-enoate
CID 122408975
[(2S)-1-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate
CID 122411389
[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate
CID 122409436
[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate
CID 6606582
[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-benzylpent-4-enoate
CID 122405014
N,N'-bis(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide
CID 4070898
[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylhex-5-enoate
CID 5081720
[(2R)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hept-6-enoate
CID 6607357
[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate
CID 6606580

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-hydroxyethyl)-N'-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-prop-2-enylbutanediamide?
The IUPAC name of (2S)-N-(2-hydroxyethyl)-N'-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-prop-2-enylbutanediamide (CID 122412442) is (2S)-N-(2-hydroxyethyl)-N'-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-prop-2-enylbutanediamide.
What is the SMILES notation for (2S)-N-(2-hydroxyethyl)-N'-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-prop-2-enylbutanediamide?
The canonical SMILES for (2S)-N-(2-hydroxyethyl)-N'-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-prop-2-enylbutanediamide is C=CCC(CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCO.
What is the InChIKey of (2S)-N-(2-hydroxyethyl)-N'-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-prop-2-enylbutanediamide?
The InChIKey is DSURYEFICYTUQL-KEKNWZKVSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-2-6-21(25(31)26-13-14-28)16-24(30)27-22(17-29)15-19-9-11-23(12-10-19)32-18-20-7-4-3-5-8-20/h2-5,7-12,21-22,28-29H,1,6,13-18H2,(H,26,31)(H,27,30)/t21?,22-/m0/s1.
What are the key properties of (2S)-N-(2-hydroxyethyl)-N'-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-prop-2-enylbutanediamide?
(2S)-N-(2-hydroxyethyl)-N'-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-prop-2-enylbutanediamide has a molecular weight of 440.54 g/mol, XLogP of 1.98, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-hydroxyethyl)-N'-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-prop-2-enylbutanediamide is sourced from PubChem (CID 122412442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).