(2S)-N'-[2-(2-hydroxyethoxy)ethyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-prop-2-enylbutanediamide

C22H31N3O5 — CID 24893030

IUPAC(2S)-N'-[2-(2-hydroxyethoxy)ethyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-prop-2-enylbutanediamide
SMILESC=CC[C@@H](CC(=O)NCCOCCO)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H31N3O5/c1-2-5-16(13-21(28)23-8-10-30-11-9-26)22(29)25-18(15-27)12-17-14-24-20-7-4-3-6-19(17)20/h2-4,6-7,14,16,18,24,26-27H,1,5,8-13,15H2,(H,23,28)(H,25,29)/t16-,18-/m0/s1
InChIKeyKVGZPXZRAAZPCB-WMZOPIPTSA-N
MW417.51 g/mol
LogP0.89
Rot. Bonds14

About (2S)-N'-[2-(2-hydroxyethoxy)ethyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-prop-2-enylbutanediamide

(2S)-N'-[2-(2-hydroxyethoxy)ethyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-prop-2-enylbutanediamide (PubChem CID 24893030) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-N'-[2-(2-hydroxyethoxy)ethyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2S)-N'-[2-(2-hydroxyethoxy)ethyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-prop-2-enylbutanediamide
PubChem CID24893030
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name(2S)-N'-[2-(2-hydroxyethoxy)ethyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-prop-2-enylbutanediamide
SMILESC=CC[C@@H](CC(=O)NCCOCCO)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H31N3O5/c1-2-5-16(13-21(28)23-8-10-30-11-9-26)22(29)25-18(15-27)12-17-14-24-20-7-4-3-6-19(17)20/h2-4,6-7,14,16,18,24,26-27H,1,5,8-13,15H2,(H,23,28)(H,25,29)/t16-,18-/m0/s1
InChIKeyKVGZPXZRAAZPCB-WMZOPIPTSA-N
XLogP0.89
TPSA123.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N'-[2-(2-hydroxyethoxy)ethyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)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

[(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] pent-4-enoate
CID 24893656
[(2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2S)-2-benzylpent-4-enoate
CID 24893628
[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] pent-4-enoate
CID 4998834
[(2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-benzylhex-5-enoate
CID 24883957
2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
CID 10716621
N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide
CID 3635683
[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 42620149
[(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate
CID 135739016
[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
CID 5085299
N'-[2-(2-hydroxyethoxy)ethyl]-N-(1-hydroxy-3-methylbutan-2-yl)-2-prop-2-enylbutanediamide
CID 4074038
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2S)-2-benzylpent-4-enoate
CID 6606401
[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-(4-phenylmethoxyphenyl)propyl] 2-benzylpent-4-enoate
CID 4573063

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[2-(2-hydroxyethoxy)ethyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-prop-2-enylbutanediamide?
The IUPAC name of (2S)-N'-[2-(2-hydroxyethoxy)ethyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-prop-2-enylbutanediamide (CID 24893030) is (2S)-N'-[2-(2-hydroxyethoxy)ethyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-prop-2-enylbutanediamide.
What is the SMILES notation for (2S)-N'-[2-(2-hydroxyethoxy)ethyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-prop-2-enylbutanediamide?
The canonical SMILES for (2S)-N'-[2-(2-hydroxyethoxy)ethyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-prop-2-enylbutanediamide is C=CC[C@@H](CC(=O)NCCOCCO)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-N'-[2-(2-hydroxyethoxy)ethyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-prop-2-enylbutanediamide?
The InChIKey is KVGZPXZRAAZPCB-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-2-5-16(13-21(28)23-8-10-30-11-9-26)22(29)25-18(15-27)12-17-14-24-20-7-4-3-6-19(17)20/h2-4,6-7,14,16,18,24,26-27H,1,5,8-13,15H2,(H,23,28)(H,25,29)/t16-,18-/m0/s1.
What are the key properties of (2S)-N'-[2-(2-hydroxyethoxy)ethyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-prop-2-enylbutanediamide?
(2S)-N'-[2-(2-hydroxyethoxy)ethyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-prop-2-enylbutanediamide has a molecular weight of 417.51 g/mol, XLogP of 0.89, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[2-(2-hydroxyethoxy)ethyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-prop-2-enylbutanediamide is sourced from PubChem (CID 24893030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).