N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide

C16H20Cl2N2O5 — CID 123260350

IUPACN-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCO[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1NC(=O)C=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H20Cl2N2O5/c1-24-16-13(15(23)14(22)11(7-19)25-16)20-12(21)5-3-8-2-4-9(17)10(18)6-8/h2-6,11,13-16,22-23H,7,19H2,1H3,(H,20,21)/t11-,13-,14-,15-,16+/m1/s1
InChIKeyHBWRNXOKWHOBKH-BTAUDXDXSA-N
MW391.25 g/mol
LogP0.54
Rot. Bonds5

About N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide

N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 123260350) has the molecular formula C16H20Cl2N2O5 and a molecular weight of 391.25 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID123260350
Molecular FormulaC16H20Cl2N2O5
Molecular Weight391.25 g/mol
Exact Mass390.07
IUPAC NameN-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCO[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1NC(=O)C=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H20Cl2N2O5/c1-24-16-13(15(23)14(22)11(7-19)25-16)20-12(21)5-3-8-2-4-9(17)10(18)6-8/h2-6,11,13-16,22-23H,7,19H2,1H3,(H,20,21)/t11-,13-,14-,15-,16+/m1/s1
InChIKeyHBWRNXOKWHOBKH-BTAUDXDXSA-N
XLogP0.54
TPSA114.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 123260350) is N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide is CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1NC(=O)C=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is HBWRNXOKWHOBKH-BTAUDXDXSA-N. The full InChI is InChI=1S/C16H20Cl2N2O5/c1-24-16-13(15(23)14(22)11(7-19)25-16)20-12(21)5-3-8-2-4-9(17)10(18)6-8/h2-6,11,13-16,22-23H,7,19H2,1H3,(H,20,21)/t11-,13-,14-,15-,16+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 391.25 g/mol, XLogP of 0.54, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 123260350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).