N-[(2R,3R,4R,5S,6R)-2,4-bis[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide

C26H34Cl2N4O6 — CID 46902025

IUPACN-[(2R,3R,4R,5S,6R)-2,4-bis[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide
SMILESCOC[C@H]1O[C@@H](OCc2ccc(Cl)cc2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C26H34Cl2N4O6/c1-35-15-20-23(34)24(36-13-16-4-8-18(27)9-5-16)22(32-21(33)3-2-12-31-26(29)30)25(38-20)37-14-17-6-10-19(28)11-7-17/h4-11,20,22-25,34H,2-3,12-15H2,1H3,(H,32,33)(H4,29,30,31)/t20-,22-,23-,24-,25-/m1/s1
InChIKeyWDVDEDHSFRBZNL-KUEHFBCJSA-N
MW569.49 g/mol
LogP2.37
Rot. Bonds13

About N-[(2R,3R,4R,5S,6R)-2,4-bis[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide

N-[(2R,3R,4R,5S,6R)-2,4-bis[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide (PubChem CID 46902025) has the molecular formula C26H34Cl2N4O6 and a molecular weight of 569.49 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2,4-bis[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-2,4-bis[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide
PubChem CID46902025
Molecular FormulaC26H34Cl2N4O6
Molecular Weight569.49 g/mol
Exact Mass568.19
IUPAC NameN-[(2R,3R,4R,5S,6R)-2,4-bis[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide
SMILESCOC[C@H]1O[C@@H](OCc2ccc(Cl)cc2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C26H34Cl2N4O6/c1-35-15-20-23(34)24(36-13-16-4-8-18(27)9-5-16)22(32-21(33)3-2-12-31-26(29)30)25(38-20)37-14-17-6-10-19(28)11-7-17/h4-11,20,22-25,34H,2-3,12-15H2,1H3,(H,32,33)(H4,29,30,31)/t20-,22-,23-,24-,25-/m1/s1
InChIKeyWDVDEDHSFRBZNL-KUEHFBCJSA-N
XLogP2.37
TPSA150.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.49
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2,4-bis[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-2,4-bis[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide (CID 46902025) is N-[(2R,3R,4R,5S,6R)-2,4-bis[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2,4-bis[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2,4-bis[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide is COC[C@H]1O[C@@H](OCc2ccc(Cl)cc2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2,4-bis[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide?
The InChIKey is WDVDEDHSFRBZNL-KUEHFBCJSA-N. The full InChI is InChI=1S/C26H34Cl2N4O6/c1-35-15-20-23(34)24(36-13-16-4-8-18(27)9-5-16)22(32-21(33)3-2-12-31-26(29)30)25(38-20)37-14-17-6-10-19(28)11-7-17/h4-11,20,22-25,34H,2-3,12-15H2,1H3,(H,32,33)(H4,29,30,31)/t20-,22-,23-,24-,25-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-2,4-bis[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide?
N-[(2R,3R,4R,5S,6R)-2,4-bis[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide has a molecular weight of 569.49 g/mol, XLogP of 2.37, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-2,4-bis[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide is sourced from PubChem (CID 46902025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).