(2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]propanoylamino]propanamide;hydrochloride

C26H41ClN4O3 — CID 11663236

IUPAC(2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]propanoylamino]propanamide;hydrochloride
SMILESC=C(C)[C@@H]1CC=C(CNCCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCOCCN)CC1.Cl
InChIInChI=1S/C26H40N4O3.ClH/c1-20(2)23-10-8-22(9-11-23)19-28-14-12-25(31)30-24(18-21-6-4-3-5-7-21)26(32)29-15-17-33-16-13-27;/h3-8,23-24,28H,1,9-19,27H2,2H3,(H,29,32)(H,30,31);1H/t23-,24+;/m1./s1
InChIKeyIETITWGBRHMURI-ITNPDYSASA-N
MW493.09 g/mol
LogP2.51
Rot. Bonds15

About (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]propanoylamino]propanamide;hydrochloride

(2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]propanoylamino]propanamide;hydrochloride (PubChem CID 11663236) has the molecular formula C26H41ClN4O3 and a molecular weight of 493.09 g/mol. Its IUPAC name is (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]propanoylamino]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]propanoylamino]propanamide;hydrochloride
PubChem CID11663236
Molecular FormulaC26H41ClN4O3
Molecular Weight493.09 g/mol
Exact Mass492.29
IUPAC Name(2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]propanoylamino]propanamide;hydrochloride
SMILESC=C(C)[C@@H]1CC=C(CNCCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCOCCN)CC1.Cl
InChIInChI=1S/C26H40N4O3.ClH/c1-20(2)23-10-8-22(9-11-23)19-28-14-12-25(31)30-24(18-21-6-4-3-5-7-21)26(32)29-15-17-33-16-13-27;/h3-8,23-24,28H,1,9-19,27H2,2H3,(H,29,32)(H,30,31);1H/t23-,24+;/m1./s1
InChIKeyIETITWGBRHMURI-ITNPDYSASA-N
XLogP2.51
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.09
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-[(4-phenylphenyl)methylamino]butanamide;hydrochloride
CID 11548353
(2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide
CID 11720409
2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide
CID 143447702
3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide
CID 142830946
2-acetamido-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[4-(2-oxopropanoyl)phenyl]propanamide
CID 170967389
N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
CID 14608133
1-[2-(2-aminoethoxy)ethyl]-3-benzylurea
CID 107654533
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide
CID 118448803
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
(2S)-2-amino-N-[2-(2-hydroxyethoxy)ethyl]-3-phenylpropanamide
CID 61275037

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]propanoylamino]propanamide;hydrochloride?
The IUPAC name of (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]propanoylamino]propanamide;hydrochloride (CID 11663236) is (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]propanoylamino]propanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]propanoylamino]propanamide;hydrochloride?
The canonical SMILES for (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]propanoylamino]propanamide;hydrochloride is C=C(C)[C@@H]1CC=C(CNCCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCOCCN)CC1.Cl.
What is the InChIKey of (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]propanoylamino]propanamide;hydrochloride?
The InChIKey is IETITWGBRHMURI-ITNPDYSASA-N. The full InChI is InChI=1S/C26H40N4O3.ClH/c1-20(2)23-10-8-22(9-11-23)19-28-14-12-25(31)30-24(18-21-6-4-3-5-7-21)26(32)29-15-17-33-16-13-27;/h3-8,23-24,28H,1,9-19,27H2,2H3,(H,29,32)(H,30,31);1H/t23-,24+;/m1./s1.
What are the key properties of (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]propanoylamino]propanamide;hydrochloride?
(2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]propanoylamino]propanamide;hydrochloride has a molecular weight of 493.09 g/mol, XLogP of 2.51, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]propanoylamino]propanamide;hydrochloride is sourced from PubChem (CID 11663236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).