6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

C17H33N5O7 — CID 18239260

IUPAC6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
SMILESCC(N)C(=O)NC(C(=O)NC(C(=O)NC(CCCCN)C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C17H33N5O7/c1-8(19)14(25)21-13(10(3)24)16(27)22-12(9(2)23)15(26)20-11(17(28)29)6-4-5-7-18/h8-13,23-24H,4-7,18-19H2,1-3H3,(H,20,26)(H,21,25)(H,22,27)(H,28,29)
InChIKeyCUQWSMATAWRKGB-UHFFFAOYSA-N
MW419.48 g/mol
LogP-3.24
Rot. Bonds13

About 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (PubChem CID 18239260) has the molecular formula C17H33N5O7 and a molecular weight of 419.48 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
PubChem CID18239260
Molecular FormulaC17H33N5O7
Molecular Weight419.48 g/mol
Exact Mass419.24
IUPAC Name6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
SMILESCC(N)C(=O)NC(C(=O)NC(C(=O)NC(CCCCN)C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C17H33N5O7/c1-8(19)14(25)21-13(10(3)24)16(27)22-12(9(2)23)15(26)20-11(17(28)29)6-4-5-7-18/h8-13,23-24H,4-7,18-19H2,1-3H3,(H,20,26)(H,21,25)(H,22,27)(H,28,29)
InChIKeyCUQWSMATAWRKGB-UHFFFAOYSA-N
XLogP-3.24
TPSA217.10 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 5-3.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid 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

6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18239240
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18239152
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18234899
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 122211018
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 18239168
(2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]heptanoic acid
CID 175695979
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18239150
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 145453607
6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18483485
2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18236958
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 10054122
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18300943

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (CID 18239260) is 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is CC(N)C(=O)NC(C(=O)NC(C(=O)NC(CCCCN)C(=O)O)C(C)O)C(C)O.
What is the InChIKey of 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?
The InChIKey is CUQWSMATAWRKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O7/c1-8(19)14(25)21-13(10(3)24)16(27)22-12(9(2)23)15(26)20-11(17(28)29)6-4-5-7-18/h8-13,23-24H,4-7,18-19H2,1-3H3,(H,20,26)(H,21,25)(H,22,27)(H,28,29).
What are the key properties of 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid has a molecular weight of 419.48 g/mol, XLogP of -3.24, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18239260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).