2-amino-N-phenyl-6-[[2-[(2S,3R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]hexanamide

C20H31N3O8 — CID 163703070

IUPAC2-amino-N-phenyl-6-[[2-[(2S,3R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]hexanamide
SMILESNC(CCCCNC(=O)CO[C@@H]1[C@@H](O)[C@@H](O)OC(CO)[C@H]1O)C(=O)Nc1ccccc1
InChIInChI=1S/C20H31N3O8/c21-13(19(28)23-12-6-2-1-3-7-12)8-4-5-9-22-15(25)11-30-18-16(26)14(10-24)31-20(29)17(18)27/h1-3,6-7,13-14,16-18,20,24,26-27,29H,4-5,8-11,21H2,(H,22,25)(H,23,28)/t13?,14?,16-,17-,18+,20+/m1/s1
InChIKeyKCSCQWCBLGFNOB-MCCDJDMHSA-N
MW441.48 g/mol
LogP-1.94
Rot. Bonds11

About 2-amino-N-phenyl-6-[[2-[(2S,3R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]hexanamide

2-amino-N-phenyl-6-[[2-[(2S,3R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]hexanamide (PubChem CID 163703070) has the molecular formula C20H31N3O8 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-amino-N-phenyl-6-[[2-[(2S,3R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]hexanamide.

Molecular Properties

Compound Name2-amino-N-phenyl-6-[[2-[(2S,3R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]hexanamide
PubChem CID163703070
Molecular FormulaC20H31N3O8
Molecular Weight441.48 g/mol
Exact Mass441.21
IUPAC Name2-amino-N-phenyl-6-[[2-[(2S,3R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]hexanamide
SMILESNC(CCCCNC(=O)CO[C@@H]1[C@@H](O)[C@@H](O)OC(CO)[C@H]1O)C(=O)Nc1ccccc1
InChIInChI=1S/C20H31N3O8/c21-13(19(28)23-12-6-2-1-3-7-12)8-4-5-9-22-15(25)11-30-18-16(26)14(10-24)31-20(29)17(18)27/h1-3,6-7,13-14,16-18,20,24,26-27,29H,4-5,8-11,21H2,(H,22,25)(H,23,28)/t13?,14?,16-,17-,18+,20+/m1/s1
InChIKeyKCSCQWCBLGFNOB-MCCDJDMHSA-N
XLogP-1.94
TPSA183.60 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 5-1.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-amino-N-phenyl-6-[[2-[(2S,3R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]hexanamide 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-amino-N-phenyl-6-[[2-[(2S,3R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]hexanamide?
The IUPAC name of 2-amino-N-phenyl-6-[[2-[(2S,3R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]hexanamide (CID 163703070) is 2-amino-N-phenyl-6-[[2-[(2S,3R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]hexanamide.
What is the SMILES notation for 2-amino-N-phenyl-6-[[2-[(2S,3R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]hexanamide?
The canonical SMILES for 2-amino-N-phenyl-6-[[2-[(2S,3R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]hexanamide is NC(CCCCNC(=O)CO[C@@H]1[C@@H](O)[C@@H](O)OC(CO)[C@H]1O)C(=O)Nc1ccccc1.
What is the InChIKey of 2-amino-N-phenyl-6-[[2-[(2S,3R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]hexanamide?
The InChIKey is KCSCQWCBLGFNOB-MCCDJDMHSA-N. The full InChI is InChI=1S/C20H31N3O8/c21-13(19(28)23-12-6-2-1-3-7-12)8-4-5-9-22-15(25)11-30-18-16(26)14(10-24)31-20(29)17(18)27/h1-3,6-7,13-14,16-18,20,24,26-27,29H,4-5,8-11,21H2,(H,22,25)(H,23,28)/t13?,14?,16-,17-,18+,20+/m1/s1.
What are the key properties of 2-amino-N-phenyl-6-[[2-[(2S,3R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]hexanamide?
2-amino-N-phenyl-6-[[2-[(2S,3R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]hexanamide has a molecular weight of 441.48 g/mol, XLogP of -1.94, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-phenyl-6-[[2-[(2S,3R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]hexanamide is sourced from PubChem (CID 163703070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).