(E,5S)-N-benzyl-5-[(3R)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1-phenylindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide

C44H50N4O7 — CID 23846123

IUPAC(E,5S)-N-benzyl-5-[(3R)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1-phenylindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
SMILESCCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1)C(=O)N2c1ccccc1
InChIInChI=1S/C44H50N4O7/c1-3-55-36-20-22-39-33(27-36)28-38(45-23-10-11-25-49)42(52)47(39)35-19-21-40-37(29-35)44(54,43(53)48(40)34-16-8-5-9-17-34)31(2)13-12-18-41(51)46(24-26-50)30-32-14-6-4-7-15-32/h4-9,12-17,19-22,27,29,31,38,45,49-50,54H,3,10-11,18,23-26,28,30H2,1-2H3/b13-12+/t31-,38?,44+/m0/s1
InChIKeyHNVZFCPDOLAIMO-MYPXBNOUSA-N
MW746.90 g/mol
LogP5.51
Rot. Bonds17

About (E,5S)-N-benzyl-5-[(3R)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1-phenylindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide

(E,5S)-N-benzyl-5-[(3R)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1-phenylindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (PubChem CID 23846123) has the molecular formula C44H50N4O7 and a molecular weight of 746.90 g/mol. Its IUPAC name is (E,5S)-N-benzyl-5-[(3R)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1-phenylindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.

Molecular Properties

Compound Name(E,5S)-N-benzyl-5-[(3R)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1-phenylindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
PubChem CID23846123
Molecular FormulaC44H50N4O7
Molecular Weight746.90 g/mol
Exact Mass746.37
IUPAC Name(E,5S)-N-benzyl-5-[(3R)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1-phenylindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
SMILESCCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1)C(=O)N2c1ccccc1
InChIInChI=1S/C44H50N4O7/c1-3-55-36-20-22-39-33(27-36)28-38(45-23-10-11-25-49)42(52)47(39)35-19-21-40-37(29-35)44(54,43(53)48(40)34-16-8-5-9-17-34)31(2)13-12-18-41(51)46(24-26-50)30-32-14-6-4-7-15-32/h4-9,12-17,19-22,27,29,31,38,45,49-50,54H,3,10-11,18,23-26,28,30H2,1-2H3/b13-12+/t31-,38?,44+/m0/s1
InChIKeyHNVZFCPDOLAIMO-MYPXBNOUSA-N
XLogP5.51
TPSA142.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E,5S)-N-benzyl-5-[(3R)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1-phenylindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide with MolForge

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Related Compounds

(E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23759773
(E,5S)-N-benzyl-5-[(3R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23759893
1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
CID 23846492
6-ethoxy-1-[(3R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
CID 23930077
6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one
CID 23760035
[1-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-oxoazetidin-2-yl] acetate
CID 23929973
1-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
CID 23985957
6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1H-indol-5-yl]-3,4-dihydroquinolin-2-one
CID 23901949
N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-methoxybenzamide
CID 23817540
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-phenylindol-3-yl]hex-3-enamide
CID 23759708
1-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
CID 23902033
6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-3,4-dihydroquinolin-2-one
CID 23929968

Frequently Asked Questions

What is the IUPAC name of (E,5S)-N-benzyl-5-[(3R)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1-phenylindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?
The IUPAC name of (E,5S)-N-benzyl-5-[(3R)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1-phenylindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (CID 23846123) is (E,5S)-N-benzyl-5-[(3R)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1-phenylindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.
What is the SMILES notation for (E,5S)-N-benzyl-5-[(3R)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1-phenylindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?
The canonical SMILES for (E,5S)-N-benzyl-5-[(3R)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1-phenylindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1)C(=O)N2c1ccccc1.
What is the InChIKey of (E,5S)-N-benzyl-5-[(3R)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1-phenylindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?
The InChIKey is HNVZFCPDOLAIMO-MYPXBNOUSA-N. The full InChI is InChI=1S/C44H50N4O7/c1-3-55-36-20-22-39-33(27-36)28-38(45-23-10-11-25-49)42(52)47(39)35-19-21-40-37(29-35)44(54,43(53)48(40)34-16-8-5-9-17-34)31(2)13-12-18-41(51)46(24-26-50)30-32-14-6-4-7-15-32/h4-9,12-17,19-22,27,29,31,38,45,49-50,54H,3,10-11,18,23-26,28,30H2,1-2H3/b13-12+/t31-,38?,44+/m0/s1.
What are the key properties of (E,5S)-N-benzyl-5-[(3R)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1-phenylindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?
(E,5S)-N-benzyl-5-[(3R)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1-phenylindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide has a molecular weight of 746.90 g/mol, XLogP of 5.51, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-N-benzyl-5-[(3R)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1-phenylindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is sourced from PubChem (CID 23846123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).