N-benzyl-N-ethyl-2,3-dihydroxy-N'-[1-[4-[[(Z)-prop-1-enyl]amino]phenyl]ethyl]butanediamide;S-ethenylthiohydroxylamine;propan-2-amine

C29H45N5O4S — CID 143154721

IUPACN-benzyl-N-ethyl-2,3-dihydroxy-N'-[1-[4-[[(Z)-prop-1-enyl]amino]phenyl]ethyl]butanediamide;S-ethenylthiohydroxylamine;propan-2-amine
SMILESC/C=C\Nc1ccc(C(C)NC(=O)C(O)C(O)C(=O)N(CC)Cc2ccccc2)cc1.C=CSN.CC(C)N
InChIInChI=1S/C24H31N3O4.C3H9N.C2H5NS/c1-4-15-25-20-13-11-19(12-14-20)17(3)26-23(30)21(28)22(29)24(31)27(5-2)16-18-9-7-6-8-10-18;1-3(2)4;1-2-4-3/h4,6-15,17,21-22,25,28-29H,5,16H2,1-3H3,(H,26,30);3H,4H2,1-2H3;2H,1,3H2/b15-4-;;
InChIKeyKQUNCZFZFMFDAR-SNDSYNDCSA-N
MW559.78 g/mol
LogP3.67
Rot. Bonds11

About N-benzyl-N-ethyl-2,3-dihydroxy-N'-[1-[4-[[(Z)-prop-1-enyl]amino]phenyl]ethyl]butanediamide;S-ethenylthiohydroxylamine;propan-2-amine

N-benzyl-N-ethyl-2,3-dihydroxy-N'-[1-[4-[[(Z)-prop-1-enyl]amino]phenyl]ethyl]butanediamide;S-ethenylthiohydroxylamine;propan-2-amine (PubChem CID 143154721) has the molecular formula C29H45N5O4S and a molecular weight of 559.78 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2,3-dihydroxy-N'-[1-[4-[[(Z)-prop-1-enyl]amino]phenyl]ethyl]butanediamide;S-ethenylthiohydroxylamine;propan-2-amine.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2,3-dihydroxy-N'-[1-[4-[[(Z)-prop-1-enyl]amino]phenyl]ethyl]butanediamide;S-ethenylthiohydroxylamine;propan-2-amine
PubChem CID143154721
Molecular FormulaC29H45N5O4S
Molecular Weight559.78 g/mol
Exact Mass559.32
IUPAC NameN-benzyl-N-ethyl-2,3-dihydroxy-N'-[1-[4-[[(Z)-prop-1-enyl]amino]phenyl]ethyl]butanediamide;S-ethenylthiohydroxylamine;propan-2-amine
SMILESC/C=C\Nc1ccc(C(C)NC(=O)C(O)C(O)C(=O)N(CC)Cc2ccccc2)cc1.C=CSN.CC(C)N
InChIInChI=1S/C24H31N3O4.C3H9N.C2H5NS/c1-4-15-25-20-13-11-19(12-14-20)17(3)26-23(30)21(28)22(29)24(31)27(5-2)16-18-9-7-6-8-10-18;1-3(2)4;1-2-4-3/h4,6-15,17,21-22,25,28-29H,5,16H2,1-3H3,(H,26,30);3H,4H2,1-2H3;2H,1,3H2/b15-4-;;
InChIKeyKQUNCZFZFMFDAR-SNDSYNDCSA-N
XLogP3.67
TPSA153.94 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.78
LogP ≤ 53.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[4-[[(Z)-prop-1-enyl]amino]phenyl]ethyl]-4-pyrrolidin-1-ylbutanamide;N-methylmethanimine;(Z)-prop-1-en-1-amine
CID 143479412
(2R,3R)-2,3-dihydroxy-N,N'-bis(1-phenylethyl)butanediamide
CID 54419404
2-amino-N-benzyl-N-ethyl-3-methylpentanamide;hydrochloride
CID 119674320
N-benzyl-2-bromo-N-ethylpropanamide
CID 82108939
(2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide
CID 143154273
(2R)-2-amino-N-[1-[4-(diethylcarbamoylamino)phenyl]ethyl]propanamide;hydrochloride
CID 119295830
(3R)-3-amino-N,N-dibenzyl-2-hydroxy-3-phenylpropanamide
CID 67829901
(2R)-2-[benzyl(methyl)amino]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
CID 32727461
2-amino-N-benzyl-N-ethylbutanediamide
CID 54928160
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
(2S)-2-hydroxy-3-methyl-N-[(1R)-1-phenylethyl]butanamide
CID 131853954
3-N-benzyl-3-N-ethyl-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109054430

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2,3-dihydroxy-N'-[1-[4-[[(Z)-prop-1-enyl]amino]phenyl]ethyl]butanediamide;S-ethenylthiohydroxylamine;propan-2-amine?
The IUPAC name of N-benzyl-N-ethyl-2,3-dihydroxy-N'-[1-[4-[[(Z)-prop-1-enyl]amino]phenyl]ethyl]butanediamide;S-ethenylthiohydroxylamine;propan-2-amine (CID 143154721) is N-benzyl-N-ethyl-2,3-dihydroxy-N'-[1-[4-[[(Z)-prop-1-enyl]amino]phenyl]ethyl]butanediamide;S-ethenylthiohydroxylamine;propan-2-amine.
What is the SMILES notation for N-benzyl-N-ethyl-2,3-dihydroxy-N'-[1-[4-[[(Z)-prop-1-enyl]amino]phenyl]ethyl]butanediamide;S-ethenylthiohydroxylamine;propan-2-amine?
The canonical SMILES for N-benzyl-N-ethyl-2,3-dihydroxy-N'-[1-[4-[[(Z)-prop-1-enyl]amino]phenyl]ethyl]butanediamide;S-ethenylthiohydroxylamine;propan-2-amine is C/C=C\Nc1ccc(C(C)NC(=O)C(O)C(O)C(=O)N(CC)Cc2ccccc2)cc1.C=CSN.CC(C)N.
What is the InChIKey of N-benzyl-N-ethyl-2,3-dihydroxy-N'-[1-[4-[[(Z)-prop-1-enyl]amino]phenyl]ethyl]butanediamide;S-ethenylthiohydroxylamine;propan-2-amine?
The InChIKey is KQUNCZFZFMFDAR-SNDSYNDCSA-N. The full InChI is InChI=1S/C24H31N3O4.C3H9N.C2H5NS/c1-4-15-25-20-13-11-19(12-14-20)17(3)26-23(30)21(28)22(29)24(31)27(5-2)16-18-9-7-6-8-10-18;1-3(2)4;1-2-4-3/h4,6-15,17,21-22,25,28-29H,5,16H2,1-3H3,(H,26,30);3H,4H2,1-2H3;2H,1,3H2/b15-4-;;.
What are the key properties of N-benzyl-N-ethyl-2,3-dihydroxy-N'-[1-[4-[[(Z)-prop-1-enyl]amino]phenyl]ethyl]butanediamide;S-ethenylthiohydroxylamine;propan-2-amine?
N-benzyl-N-ethyl-2,3-dihydroxy-N'-[1-[4-[[(Z)-prop-1-enyl]amino]phenyl]ethyl]butanediamide;S-ethenylthiohydroxylamine;propan-2-amine has a molecular weight of 559.78 g/mol, XLogP of 3.67, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2,3-dihydroxy-N'-[1-[4-[[(Z)-prop-1-enyl]amino]phenyl]ethyl]butanediamide;S-ethenylthiohydroxylamine;propan-2-amine is sourced from PubChem (CID 143154721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).