(2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide

C23H33N5O3 — CID 144894754

IUPAC(2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide
SMILESCNOCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)C(N)Cc2ccccc2)cc1
InChIInChI=1S/C23H33N5O3/c1-26-31-16-18-10-12-19(13-11-18)27-23(30)21(9-5-6-14-24)28-22(29)20(25)15-17-7-3-2-4-8-17/h2-4,7-8,10-13,20-21,26H,5-6,9,14-16,24-25H2,1H3,(H,27,30)(H,28,29)/t20?,21-/m0/s1
InChIKeyPCXLAOBPYVSFHQ-LBAQZLPGSA-N
MW427.55 g/mol
LogP1.46
Rot. Bonds13

About (2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide

(2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide (PubChem CID 144894754) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide
PubChem CID144894754
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name(2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide
SMILESCNOCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)C(N)Cc2ccccc2)cc1
InChIInChI=1S/C23H33N5O3/c1-26-31-16-18-10-12-19(13-11-18)27-23(30)21(9-5-6-14-24)28-22(29)20(25)15-17-7-3-2-4-8-17/h2-4,7-8,10-13,20-21,26H,5-6,9,14-16,24-25H2,1H3,(H,27,30)(H,28,29)/t20?,21-/m0/s1
InChIKeyPCXLAOBPYVSFHQ-LBAQZLPGSA-N
XLogP1.46
TPSA131.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide
CID 59265060
[4-[[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 163515152
[4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 167691462
[4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate
CID 70899415
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175735177
2-acetamido-6-amino-N-[4-(methoxymethyl)phenyl]hexanamide
CID 146383034
[4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate
CID 71248375
6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
CID 135202870
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
(2S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10414564
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 175978813

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide?
The IUPAC name of (2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide (CID 144894754) is (2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide is CNOCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)C(N)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide?
The InChIKey is PCXLAOBPYVSFHQ-LBAQZLPGSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-26-31-16-18-10-12-19(13-11-18)27-23(30)21(9-5-6-14-24)28-22(29)20(25)15-17-7-3-2-4-8-17/h2-4,7-8,10-13,20-21,26H,5-6,9,14-16,24-25H2,1H3,(H,27,30)(H,28,29)/t20?,21-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide?
(2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide has a molecular weight of 427.55 g/mol, XLogP of 1.46, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide is sourced from PubChem (CID 144894754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).