acetic acid;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide

C27H36N4O6 — CID 144886328

IUPACacetic acid;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide
SMILESCC(=O)O.COCC(NC(=O)CNC(=O)CCc1ccccc1)C(=O)NCc1cccc2c1NCCC2
InChIInChI=1S/C25H32N4O4.C2H4O2/c1-33-17-21(25(32)28-15-20-10-5-9-19-11-6-14-26-24(19)20)29-23(31)16-27-22(30)13-12-18-7-3-2-4-8-18;1-2(3)4/h2-5,7-10,21,26H,6,11-17H2,1H3,(H,27,30)(H,28,32)(H,29,31);1H3,(H,3,4)
InChIKeyYZSMHRRYHIWUNA-UHFFFAOYSA-N
MW512.61 g/mol
LogP1.63
Rot. Bonds11

About acetic acid;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide

acetic acid;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide (PubChem CID 144886328) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is acetic acid;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide.

Molecular Properties

Compound Nameacetic acid;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide
PubChem CID144886328
Molecular FormulaC27H36N4O6
Molecular Weight512.61 g/mol
Exact Mass512.26
IUPAC Nameacetic acid;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide
SMILESCC(=O)O.COCC(NC(=O)CNC(=O)CCc1ccccc1)C(=O)NCc1cccc2c1NCCC2
InChIInChI=1S/C25H32N4O4.C2H4O2/c1-33-17-21(25(32)28-15-20-10-5-9-19-11-6-14-26-24(19)20)29-23(31)16-27-22(30)13-12-18-7-3-2-4-8-18;1-2(3)4/h2-5,7-10,21,26H,6,11-17H2,1H3,(H,27,30)(H,28,32)(H,29,31);1H3,(H,3,4)
InChIKeyYZSMHRRYHIWUNA-UHFFFAOYSA-N
XLogP1.63
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide?
The IUPAC name of acetic acid;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide (CID 144886328) is acetic acid;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide.
What is the SMILES notation for acetic acid;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide?
The canonical SMILES for acetic acid;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide is CC(=O)O.COCC(NC(=O)CNC(=O)CCc1ccccc1)C(=O)NCc1cccc2c1NCCC2.
What is the InChIKey of acetic acid;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide?
The InChIKey is YZSMHRRYHIWUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4.C2H4O2/c1-33-17-21(25(32)28-15-20-10-5-9-19-11-6-14-26-24(19)20)29-23(31)16-27-22(30)13-12-18-7-3-2-4-8-18;1-2(3)4/h2-5,7-10,21,26H,6,11-17H2,1H3,(H,27,30)(H,28,32)(H,29,31);1H3,(H,3,4).
What are the key properties of acetic acid;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide?
acetic acid;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide has a molecular weight of 512.61 g/mol, XLogP of 1.63, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide is sourced from PubChem (CID 144886328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).