ethane;methyl 2-[[4-methyl-2-[[(2Z)-2-(1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]pentanoyl]amino]acetate;2-methylpropane

C29H47N3O5 — CID 143243057

IUPACethane;methyl 2-[[4-methyl-2-[[(2Z)-2-(1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]pentanoyl]amino]acetate;2-methylpropane
SMILESCC.CC(C)C.COC(=O)CNC(=O)C(CC(C)C)NC(=O)/C=C1/c2ccccc2C(=O)NC1C(C)C
InChIInChI=1S/C23H31N3O5.C4H10.C2H6/c1-13(2)10-18(23(30)24-12-20(28)31-5)25-19(27)11-17-15-8-6-7-9-16(15)22(29)26-21(17)14(3)4;1-4(2)3;1-2/h6-9,11,13-14,18,21H,10,12H2,1-5H3,(H,24,30)(H,25,27)(H,26,29);4H,1-3H3;1-2H3/b17-11-;;
InChIKeyGSTMTHSMMKNTMX-LIHJRMICSA-N
MW517.71 g/mol
LogP4.35
Rot. Bonds8

About ethane;methyl 2-[[4-methyl-2-[[(2Z)-2-(1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]pentanoyl]amino]acetate;2-methylpropane

ethane;methyl 2-[[4-methyl-2-[[(2Z)-2-(1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]pentanoyl]amino]acetate;2-methylpropane (PubChem CID 143243057) has the molecular formula C29H47N3O5 and a molecular weight of 517.71 g/mol. Its IUPAC name is ethane;methyl 2-[[4-methyl-2-[[(2Z)-2-(1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]pentanoyl]amino]acetate;2-methylpropane.

Molecular Properties

Compound Nameethane;methyl 2-[[4-methyl-2-[[(2Z)-2-(1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]pentanoyl]amino]acetate;2-methylpropane
PubChem CID143243057
Molecular FormulaC29H47N3O5
Molecular Weight517.71 g/mol
Exact Mass517.35
IUPAC Nameethane;methyl 2-[[4-methyl-2-[[(2Z)-2-(1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]pentanoyl]amino]acetate;2-methylpropane
SMILESCC.CC(C)C.COC(=O)CNC(=O)C(CC(C)C)NC(=O)/C=C1/c2ccccc2C(=O)NC1C(C)C
InChIInChI=1S/C23H31N3O5.C4H10.C2H6/c1-13(2)10-18(23(30)24-12-20(28)31-5)25-19(27)11-17-15-8-6-7-9-16(15)22(29)26-21(17)14(3)4;1-4(2)3;1-2/h6-9,11,13-14,18,21H,10,12H2,1-5H3,(H,24,30)(H,25,27)(H,26,29);4H,1-3H3;1-2H3/b17-11-;;
InChIKeyGSTMTHSMMKNTMX-LIHJRMICSA-N
XLogP4.35
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.71
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;methyl 2-[[4-methyl-2-[[(2Z)-2-(1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]pentanoyl]amino]acetate;2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[4-methyl-2-[[(2Z)-2-(1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]pentanoyl]amino]acetate;2-methylpropane?
The IUPAC name of ethane;methyl 2-[[4-methyl-2-[[(2Z)-2-(1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]pentanoyl]amino]acetate;2-methylpropane (CID 143243057) is ethane;methyl 2-[[4-methyl-2-[[(2Z)-2-(1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]pentanoyl]amino]acetate;2-methylpropane.
What is the SMILES notation for ethane;methyl 2-[[4-methyl-2-[[(2Z)-2-(1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]pentanoyl]amino]acetate;2-methylpropane?
The canonical SMILES for ethane;methyl 2-[[4-methyl-2-[[(2Z)-2-(1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]pentanoyl]amino]acetate;2-methylpropane is CC.CC(C)C.COC(=O)CNC(=O)C(CC(C)C)NC(=O)/C=C1/c2ccccc2C(=O)NC1C(C)C.
What is the InChIKey of ethane;methyl 2-[[4-methyl-2-[[(2Z)-2-(1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]pentanoyl]amino]acetate;2-methylpropane?
The InChIKey is GSTMTHSMMKNTMX-LIHJRMICSA-N. The full InChI is InChI=1S/C23H31N3O5.C4H10.C2H6/c1-13(2)10-18(23(30)24-12-20(28)31-5)25-19(27)11-17-15-8-6-7-9-16(15)22(29)26-21(17)14(3)4;1-4(2)3;1-2/h6-9,11,13-14,18,21H,10,12H2,1-5H3,(H,24,30)(H,25,27)(H,26,29);4H,1-3H3;1-2H3/b17-11-;;.
What are the key properties of ethane;methyl 2-[[4-methyl-2-[[(2Z)-2-(1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]pentanoyl]amino]acetate;2-methylpropane?
ethane;methyl 2-[[4-methyl-2-[[(2Z)-2-(1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]pentanoyl]amino]acetate;2-methylpropane has a molecular weight of 517.71 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[[4-methyl-2-[[(2Z)-2-(1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]pentanoyl]amino]acetate;2-methylpropane is sourced from PubChem (CID 143243057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).