(2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

C20H38N4O8 — CID 90662909

IUPAC(2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NC[C@H](O)[C@H]1O[C@H](C(=O)O)C[C@@H](O)[C@H]1O
InChIInChI=1S/C20H38N4O8/c1-10(2)7-11(22)18(28)24-12(5-3-4-6-21)19(29)23-9-14(26)17-16(27)13(25)8-15(32-17)20(30)31/h10-17,25-27H,3-9,21-22H2,1-2H3,(H,23,29)(H,24,28)(H,30,31)/t11-,12-,13+,14-,15-,16+,17+/m0/s1
InChIKeyHHAQSZRIENVWBF-OPCFMFSHSA-N
MW462.54 g/mol
LogP-2.59
Rot. Bonds13

About (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

(2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 90662909) has the molecular formula C20H38N4O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID90662909
Molecular FormulaC20H38N4O8
Molecular Weight462.54 g/mol
Exact Mass462.27
IUPAC Name(2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NC[C@H](O)[C@H]1O[C@H](C(=O)O)C[C@@H](O)[C@H]1O
InChIInChI=1S/C20H38N4O8/c1-10(2)7-11(22)18(28)24-12(5-3-4-6-21)19(29)23-9-14(26)17-16(27)13(25)8-15(32-17)20(30)31/h10-17,25-27H,3-9,21-22H2,1-2H3,(H,23,29)(H,24,28)(H,30,31)/t11-,12-,13+,14-,15-,16+,17+/m0/s1
InChIKeyHHAQSZRIENVWBF-OPCFMFSHSA-N
XLogP-2.59
TPSA217.46 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 5-2.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 90662909) is (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid is CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NC[C@H](O)[C@H]1O[C@H](C(=O)O)C[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is HHAQSZRIENVWBF-OPCFMFSHSA-N. The full InChI is InChI=1S/C20H38N4O8/c1-10(2)7-11(22)18(28)24-12(5-3-4-6-21)19(29)23-9-14(26)17-16(27)13(25)8-15(32-17)20(30)31/h10-17,25-27H,3-9,21-22H2,1-2H3,(H,23,29)(H,24,28)(H,30,31)/t11-,12-,13+,14-,15-,16+,17+/m0/s1.
What are the key properties of (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
(2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 462.54 g/mol, XLogP of -2.59, 13 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 90662909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).