2-[2-[[2-amino-6-[2-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]-methylamino]propanoylamino]acetic acid

C21H40N4O9 — CID 134292360

IUPAC2-[2-[[2-amino-6-[2-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]-methylamino]propanoylamino]acetic acid
SMILESCO[C@]1(CCNCCCCC(N)C(=O)N(C)C(C)C(=O)NCC(=O)O)CC(O)[C@@H](O)C(CO)O1
InChIInChI=1S/C21H40N4O9/c1-13(19(31)24-11-17(28)29)25(2)20(32)14(22)6-4-5-8-23-9-7-21(33-3)10-15(27)18(30)16(12-26)34-21/h13-16,18,23,26-27,30H,4-12,22H2,1-3H3,(H,24,31)(H,28,29)/t13?,14?,15?,16?,18-,21+/m1/s1
InChIKeyXGOCPSHZNRQOKA-KBWWAAGESA-N
MW492.57 g/mol
LogP-2.64
Rot. Bonds15

About 2-[2-[[2-amino-6-[2-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]-methylamino]propanoylamino]acetic acid

2-[2-[[2-amino-6-[2-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]-methylamino]propanoylamino]acetic acid (PubChem CID 134292360) has the molecular formula C21H40N4O9 and a molecular weight of 492.57 g/mol. Its IUPAC name is 2-[2-[[2-amino-6-[2-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]-methylamino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-amino-6-[2-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]-methylamino]propanoylamino]acetic acid
PubChem CID134292360
Molecular FormulaC21H40N4O9
Molecular Weight492.57 g/mol
Exact Mass492.28
IUPAC Name2-[2-[[2-amino-6-[2-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]-methylamino]propanoylamino]acetic acid
SMILESCO[C@]1(CCNCCCCC(N)C(=O)N(C)C(C)C(=O)NCC(=O)O)CC(O)[C@@H](O)C(CO)O1
InChIInChI=1S/C21H40N4O9/c1-13(19(31)24-11-17(28)29)25(2)20(32)14(22)6-4-5-8-23-9-7-21(33-3)10-15(27)18(30)16(12-26)34-21/h13-16,18,23,26-27,30H,4-12,22H2,1-3H3,(H,24,31)(H,28,29)/t13?,14?,15?,16?,18-,21+/m1/s1
InChIKeyXGOCPSHZNRQOKA-KBWWAAGESA-N
XLogP-2.64
TPSA203.91 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 5-2.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-amino-6-[2-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]-methylamino]propanoylamino]acetic 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 2-[2-[[2-amino-6-[2-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]-methylamino]propanoylamino]acetic acid?
The IUPAC name of 2-[2-[[2-amino-6-[2-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]-methylamino]propanoylamino]acetic acid (CID 134292360) is 2-[2-[[2-amino-6-[2-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]-methylamino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-[[2-amino-6-[2-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]-methylamino]propanoylamino]acetic acid?
The canonical SMILES for 2-[2-[[2-amino-6-[2-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]-methylamino]propanoylamino]acetic acid is CO[C@]1(CCNCCCCC(N)C(=O)N(C)C(C)C(=O)NCC(=O)O)CC(O)[C@@H](O)C(CO)O1.
What is the InChIKey of 2-[2-[[2-amino-6-[2-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]-methylamino]propanoylamino]acetic acid?
The InChIKey is XGOCPSHZNRQOKA-KBWWAAGESA-N. The full InChI is InChI=1S/C21H40N4O9/c1-13(19(31)24-11-17(28)29)25(2)20(32)14(22)6-4-5-8-23-9-7-21(33-3)10-15(27)18(30)16(12-26)34-21/h13-16,18,23,26-27,30H,4-12,22H2,1-3H3,(H,24,31)(H,28,29)/t13?,14?,15?,16?,18-,21+/m1/s1.
What are the key properties of 2-[2-[[2-amino-6-[2-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]-methylamino]propanoylamino]acetic acid?
2-[2-[[2-amino-6-[2-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]-methylamino]propanoylamino]acetic acid has a molecular weight of 492.57 g/mol, XLogP of -2.64, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-amino-6-[2-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]-methylamino]propanoylamino]acetic acid is sourced from PubChem (CID 134292360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).