5-amino-2-[2-[3-(2-aminooxyethoxy)propanoylamino]butanoylamino]-N-[4-(hydroxymethyl)phenyl]pentanamide

C21H35N5O6 — CID 123312816

IUPAC5-amino-2-[2-[3-(2-aminooxyethoxy)propanoylamino]butanoylamino]-N-[4-(hydroxymethyl)phenyl]pentanamide
SMILESCCC(NC(=O)CCOCCON)C(=O)NC(CCCN)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C21H35N5O6/c1-2-17(25-19(28)9-11-31-12-13-32-23)20(29)26-18(4-3-10-22)21(30)24-16-7-5-15(14-27)6-8-16/h5-8,17-18,27H,2-4,9-14,22-23H2,1H3,(H,24,30)(H,25,28)(H,26,29)
InChIKeyQURGWMQZKCCLCU-UHFFFAOYSA-N
MW453.54 g/mol
LogP-0.47
Rot. Bonds16

About 5-amino-2-[2-[3-(2-aminooxyethoxy)propanoylamino]butanoylamino]-N-[4-(hydroxymethyl)phenyl]pentanamide

5-amino-2-[2-[3-(2-aminooxyethoxy)propanoylamino]butanoylamino]-N-[4-(hydroxymethyl)phenyl]pentanamide (PubChem CID 123312816) has the molecular formula C21H35N5O6 and a molecular weight of 453.54 g/mol. Its IUPAC name is 5-amino-2-[2-[3-(2-aminooxyethoxy)propanoylamino]butanoylamino]-N-[4-(hydroxymethyl)phenyl]pentanamide.

Molecular Properties

Compound Name5-amino-2-[2-[3-(2-aminooxyethoxy)propanoylamino]butanoylamino]-N-[4-(hydroxymethyl)phenyl]pentanamide
PubChem CID123312816
Molecular FormulaC21H35N5O6
Molecular Weight453.54 g/mol
Exact Mass453.26
IUPAC Name5-amino-2-[2-[3-(2-aminooxyethoxy)propanoylamino]butanoylamino]-N-[4-(hydroxymethyl)phenyl]pentanamide
SMILESCCC(NC(=O)CCOCCON)C(=O)NC(CCCN)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C21H35N5O6/c1-2-17(25-19(28)9-11-31-12-13-32-23)20(29)26-18(4-3-10-22)21(30)24-16-7-5-15(14-27)6-8-16/h5-8,17-18,27H,2-4,9-14,22-23H2,1H3,(H,24,30)(H,25,28)(H,26,29)
InChIKeyQURGWMQZKCCLCU-UHFFFAOYSA-N
XLogP-0.47
TPSA178.03 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 5-0.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate
CID 135353012
2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid
CID 170453576
[4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane
CID 178057803
(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
CID 174056625
(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
CID 174056301
(2R)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide
CID 174100991
(2S)-5-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[[methyl-[2-(methylamino)ethyl]amino]oxymethyl]phenyl]pentanamide
CID 118268096
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 167334841
[4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171658555
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 89284609
(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
CID 168782540
6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide
CID 118288433

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-[3-(2-aminooxyethoxy)propanoylamino]butanoylamino]-N-[4-(hydroxymethyl)phenyl]pentanamide?
The IUPAC name of 5-amino-2-[2-[3-(2-aminooxyethoxy)propanoylamino]butanoylamino]-N-[4-(hydroxymethyl)phenyl]pentanamide (CID 123312816) is 5-amino-2-[2-[3-(2-aminooxyethoxy)propanoylamino]butanoylamino]-N-[4-(hydroxymethyl)phenyl]pentanamide.
What is the SMILES notation for 5-amino-2-[2-[3-(2-aminooxyethoxy)propanoylamino]butanoylamino]-N-[4-(hydroxymethyl)phenyl]pentanamide?
The canonical SMILES for 5-amino-2-[2-[3-(2-aminooxyethoxy)propanoylamino]butanoylamino]-N-[4-(hydroxymethyl)phenyl]pentanamide is CCC(NC(=O)CCOCCON)C(=O)NC(CCCN)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of 5-amino-2-[2-[3-(2-aminooxyethoxy)propanoylamino]butanoylamino]-N-[4-(hydroxymethyl)phenyl]pentanamide?
The InChIKey is QURGWMQZKCCLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O6/c1-2-17(25-19(28)9-11-31-12-13-32-23)20(29)26-18(4-3-10-22)21(30)24-16-7-5-15(14-27)6-8-16/h5-8,17-18,27H,2-4,9-14,22-23H2,1H3,(H,24,30)(H,25,28)(H,26,29).
What are the key properties of 5-amino-2-[2-[3-(2-aminooxyethoxy)propanoylamino]butanoylamino]-N-[4-(hydroxymethyl)phenyl]pentanamide?
5-amino-2-[2-[3-(2-aminooxyethoxy)propanoylamino]butanoylamino]-N-[4-(hydroxymethyl)phenyl]pentanamide has a molecular weight of 453.54 g/mol, XLogP of -0.47, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-[3-(2-aminooxyethoxy)propanoylamino]butanoylamino]-N-[4-(hydroxymethyl)phenyl]pentanamide is sourced from PubChem (CID 123312816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).