N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide

C21H28Cl2N2O5 — CID 54638581

IUPACN-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide
SMILESO=C(NCC[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H28Cl2N2O5/c22-15-9-14(10-16(23)11-15)20(27)24-6-3-17-1-2-18(19(12-26)30-17)25-21(28)13-4-7-29-8-5-13/h9-11,13,17-19,26H,1-8,12H2,(H,24,27)(H,25,28)/t17-,18-,19-/m1/s1
InChIKeyBBKVVMQWFBDXMC-GUDVDZBRSA-N
MW459.37 g/mol
LogP2.56
Rot. Bonds7

About N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide

N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide (PubChem CID 54638581) has the molecular formula C21H28Cl2N2O5 and a molecular weight of 459.37 g/mol. Its IUPAC name is N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide
PubChem CID54638581
Molecular FormulaC21H28Cl2N2O5
Molecular Weight459.37 g/mol
Exact Mass458.14
IUPAC NameN-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide
SMILESO=C(NCC[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H28Cl2N2O5/c22-15-9-14(10-16(23)11-15)20(27)24-6-3-17-1-2-18(19(12-26)30-17)25-21(28)13-4-7-29-8-5-13/h9-11,13,17-19,26H,1-8,12H2,(H,24,27)(H,25,28)/t17-,18-,19-/m1/s1
InChIKeyBBKVVMQWFBDXMC-GUDVDZBRSA-N
XLogP2.56
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide 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

3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide
CID 54645410
3,5-dichloro-N-[2-[(2R,5R,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide
CID 54645411
3,5-dichloro-N-[2-[(2S,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide
CID 54645614
3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide
CID 54640857
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide
CID 54644159
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide
CID 54644157
N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54640238
N-[2-[(2R,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]-4-fluorobenzamide
CID 54645626
3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide
CID 54640695
N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54644789
N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54641040
N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54645178

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide?
The IUPAC name of N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide (CID 54638581) is N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide is O=C(NCC[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide?
The InChIKey is BBKVVMQWFBDXMC-GUDVDZBRSA-N. The full InChI is InChI=1S/C21H28Cl2N2O5/c22-15-9-14(10-16(23)11-15)20(27)24-6-3-17-1-2-18(19(12-26)30-17)25-21(28)13-4-7-29-8-5-13/h9-11,13,17-19,26H,1-8,12H2,(H,24,27)(H,25,28)/t17-,18-,19-/m1/s1.
What are the key properties of N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide?
N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide has a molecular weight of 459.37 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 54638581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).