2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide

C23H36N6O7 — CID 118448803

IUPAC2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide
SMILESNCCC(=O)NCCOCCOCCC(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(N)=O
InChIInChI=1S/C23H36N6O7/c24-8-6-19(30)26-9-11-36-13-12-35-10-7-20(31)27-15-21(32)28-16-22(33)29-18(23(25)34)14-17-4-2-1-3-5-17/h1-5,18H,6-16,24H2,(H2,25,34)(H,26,30)(H,27,31)(H,28,32)(H,29,33)
InChIKeyFKKMZHSCEHAPAK-UHFFFAOYSA-N
MW508.58 g/mol
LogP-2.68
Rot. Bonds19

About 2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide

2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 118448803) has the molecular formula C23H36N6O7 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide
PubChem CID118448803
Molecular FormulaC23H36N6O7
Molecular Weight508.58 g/mol
Exact Mass508.26
IUPAC Name2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide
SMILESNCCC(=O)NCCOCCOCCC(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(N)=O
InChIInChI=1S/C23H36N6O7/c24-8-6-19(30)26-9-11-36-13-12-35-10-7-20(31)27-15-21(32)28-16-22(33)29-18(23(25)34)14-17-4-2-1-3-5-17/h1-5,18H,6-16,24H2,(H2,25,34)(H,26,30)(H,27,31)(H,28,32)(H,29,33)
InChIKeyFKKMZHSCEHAPAK-UHFFFAOYSA-N
XLogP-2.68
TPSA203.97 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 5-2.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 101232758
(2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2-aminoethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 118501832
3-amino-N-[2-oxo-2-(2-phenylethylamino)ethyl]propanamide;hydrochloride
CID 119309735
benzyl N-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-oxopropyl]carbamate
CID 4075951
(2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide
CID 11720409
(2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 102315829
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylpent-4-enamide
CID 145273756
(3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid
CID 177024870
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269
(2R)-2-[3-(2-chlorophenoxy)propanoylamino]-3-phenylpropanamide
CID 95158067
tert-butyl N-[2-[[2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 7097838
(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide
CID 101137790

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of 2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide (CID 118448803) is 2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide is NCCC(=O)NCCOCCOCCC(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(N)=O.
What is the InChIKey of 2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide?
The InChIKey is FKKMZHSCEHAPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O7/c24-8-6-19(30)26-9-11-36-13-12-35-10-7-20(31)27-15-21(32)28-16-22(33)29-18(23(25)34)14-17-4-2-1-3-5-17/h1-5,18H,6-16,24H2,(H2,25,34)(H,26,30)(H,27,31)(H,28,32)(H,29,33).
What are the key properties of 2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide?
2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 508.58 g/mol, XLogP of -2.68, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 118448803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).