N-[2-[4-[(Z,3Z)-1-amino-3-(1-methoxyethylimino)prop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-3-[(8R,9R)-8-hydroxy-1,9-dimethyl-5-oxoazonan-3-yl]-4-methylbenzamide;ethane

C34H50N4O5 — CID 144501676

IUPACN-[2-[4-[(Z,3Z)-1-amino-3-(1-methoxyethylimino)prop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-3-[(8R,9R)-8-hydroxy-1,9-dimethyl-5-oxoazonan-3-yl]-4-methylbenzamide;ethane
SMILESCC.COC(C)/N=C\C(=C/N)c1ccc(CCNC(=O)c2ccc(C)c(C3CC(=O)CC[C@@H](O)[C@@H](C)N(C)C3)c2O)cc1
InChIInChI=1S/C32H44N4O5.C2H6/c1-20-6-12-28(31(39)30(20)25-16-27(37)11-13-29(38)21(2)36(4)19-25)32(40)34-15-14-23-7-9-24(10-8-23)26(17-33)18-35-22(3)41-5;1-2/h6-10,12,17-18,21-22,25,29,38-39H,11,13-16,19,33H2,1-5H3,(H,34,40);1-2H3/b26-17+,35-18-;/t21-,22?,25?,29-;/m1./s1
InChIKeyKSTNDLKLOVLKTR-UYZANEJASA-N
MW594.80 g/mol
LogP4.58
Rot. Bonds9

About N-[2-[4-[(Z,3Z)-1-amino-3-(1-methoxyethylimino)prop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-3-[(8R,9R)-8-hydroxy-1,9-dimethyl-5-oxoazonan-3-yl]-4-methylbenzamide;ethane

N-[2-[4-[(Z,3Z)-1-amino-3-(1-methoxyethylimino)prop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-3-[(8R,9R)-8-hydroxy-1,9-dimethyl-5-oxoazonan-3-yl]-4-methylbenzamide;ethane (PubChem CID 144501676) has the molecular formula C34H50N4O5 and a molecular weight of 594.80 g/mol. Its IUPAC name is N-[2-[4-[(Z,3Z)-1-amino-3-(1-methoxyethylimino)prop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-3-[(8R,9R)-8-hydroxy-1,9-dimethyl-5-oxoazonan-3-yl]-4-methylbenzamide;ethane.

Molecular Properties

Compound NameN-[2-[4-[(Z,3Z)-1-amino-3-(1-methoxyethylimino)prop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-3-[(8R,9R)-8-hydroxy-1,9-dimethyl-5-oxoazonan-3-yl]-4-methylbenzamide;ethane
PubChem CID144501676
Molecular FormulaC34H50N4O5
Molecular Weight594.80 g/mol
Exact Mass594.38
IUPAC NameN-[2-[4-[(Z,3Z)-1-amino-3-(1-methoxyethylimino)prop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-3-[(8R,9R)-8-hydroxy-1,9-dimethyl-5-oxoazonan-3-yl]-4-methylbenzamide;ethane
SMILESCC.COC(C)/N=C\C(=C/N)c1ccc(CCNC(=O)c2ccc(C)c(C3CC(=O)CC[C@@H](O)[C@@H](C)N(C)C3)c2O)cc1
InChIInChI=1S/C32H44N4O5.C2H6/c1-20-6-12-28(31(39)30(20)25-16-27(37)11-13-29(38)21(2)36(4)19-25)32(40)34-15-14-23-7-9-24(10-8-23)26(17-33)18-35-22(3)41-5;1-2/h6-10,12,17-18,21-22,25,29,38-39H,11,13-16,19,33H2,1-5H3,(H,34,40);1-2H3/b26-17+,35-18-;/t21-,22?,25?,29-;/m1./s1
InChIKeyKSTNDLKLOVLKTR-UYZANEJASA-N
XLogP4.58
TPSA137.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.80
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[4-[(Z,3Z)-1-amino-3-(1-methoxyethylimino)prop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-3-[(8R,9R)-8-hydroxy-1,9-dimethyl-5-oxoazonan-3-yl]-4-methylbenzamide;ethane with MolForge

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Related Compounds

N-[2-[4-[(Z)-1,3-diamino-3-oxoprop-1-en-2-yl]phenyl]ethyl]-3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylbenzamide
CID 144501700
3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide
CID 129172813
3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide
CID 123198612
1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165215
N-[2-(4-methoxyphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 100708090
N-[2-(4-fluorophenyl)ethyl]-4-[(3R)-3-methoxypyrrolidin-1-yl]benzamide
CID 99874395
3-hydroxy-1-methyl-2-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide
CID 90342550
cyclopentyl 2-[[4-[2-[[4-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl]phenyl]methylamino]-4-methylpentanoate;gadolinium(3+)
CID 159847871
4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 70535625
3-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methylbenzamide
CID 61017535
N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4280057
4-[2-[(1,5-dimethylpyrrole-2-carbonyl)amino]ethyl]benzoic acid
CID 43665791

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(Z,3Z)-1-amino-3-(1-methoxyethylimino)prop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-3-[(8R,9R)-8-hydroxy-1,9-dimethyl-5-oxoazonan-3-yl]-4-methylbenzamide;ethane?
The IUPAC name of N-[2-[4-[(Z,3Z)-1-amino-3-(1-methoxyethylimino)prop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-3-[(8R,9R)-8-hydroxy-1,9-dimethyl-5-oxoazonan-3-yl]-4-methylbenzamide;ethane (CID 144501676) is N-[2-[4-[(Z,3Z)-1-amino-3-(1-methoxyethylimino)prop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-3-[(8R,9R)-8-hydroxy-1,9-dimethyl-5-oxoazonan-3-yl]-4-methylbenzamide;ethane.
What is the SMILES notation for N-[2-[4-[(Z,3Z)-1-amino-3-(1-methoxyethylimino)prop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-3-[(8R,9R)-8-hydroxy-1,9-dimethyl-5-oxoazonan-3-yl]-4-methylbenzamide;ethane?
The canonical SMILES for N-[2-[4-[(Z,3Z)-1-amino-3-(1-methoxyethylimino)prop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-3-[(8R,9R)-8-hydroxy-1,9-dimethyl-5-oxoazonan-3-yl]-4-methylbenzamide;ethane is CC.COC(C)/N=C\C(=C/N)c1ccc(CCNC(=O)c2ccc(C)c(C3CC(=O)CC[C@@H](O)[C@@H](C)N(C)C3)c2O)cc1.
What is the InChIKey of N-[2-[4-[(Z,3Z)-1-amino-3-(1-methoxyethylimino)prop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-3-[(8R,9R)-8-hydroxy-1,9-dimethyl-5-oxoazonan-3-yl]-4-methylbenzamide;ethane?
The InChIKey is KSTNDLKLOVLKTR-UYZANEJASA-N. The full InChI is InChI=1S/C32H44N4O5.C2H6/c1-20-6-12-28(31(39)30(20)25-16-27(37)11-13-29(38)21(2)36(4)19-25)32(40)34-15-14-23-7-9-24(10-8-23)26(17-33)18-35-22(3)41-5;1-2/h6-10,12,17-18,21-22,25,29,38-39H,11,13-16,19,33H2,1-5H3,(H,34,40);1-2H3/b26-17+,35-18-;/t21-,22?,25?,29-;/m1./s1.
What are the key properties of N-[2-[4-[(Z,3Z)-1-amino-3-(1-methoxyethylimino)prop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-3-[(8R,9R)-8-hydroxy-1,9-dimethyl-5-oxoazonan-3-yl]-4-methylbenzamide;ethane?
N-[2-[4-[(Z,3Z)-1-amino-3-(1-methoxyethylimino)prop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-3-[(8R,9R)-8-hydroxy-1,9-dimethyl-5-oxoazonan-3-yl]-4-methylbenzamide;ethane has a molecular weight of 594.80 g/mol, XLogP of 4.58, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(Z,3Z)-1-amino-3-(1-methoxyethylimino)prop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-3-[(8R,9R)-8-hydroxy-1,9-dimethyl-5-oxoazonan-3-yl]-4-methylbenzamide;ethane is sourced from PubChem (CID 144501676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).