(2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride

C24H35ClN2O5 — CID 45265707

IUPAC(2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride
SMILESCCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.Cl
InChIInChI=1S/C24H34N2O5.ClH/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29;/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29);1H/t16?,18-,19?,20-,21-;/m0./s1
InChIKeyQNSWMJYOGMUVGO-FGTJEPSLSA-N
MW467.01 g/mol
LogP3.20
Rot. Bonds9

About (2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride

(2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride (PubChem CID 45265707) has the molecular formula C24H35ClN2O5 and a molecular weight of 467.01 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride
PubChem CID45265707
Molecular FormulaC24H35ClN2O5
Molecular Weight467.01 g/mol
Exact Mass466.22
IUPAC Name(2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride
SMILESCCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.Cl
InChIInChI=1S/C24H34N2O5.ClH/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29;/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29);1H/t16?,18-,19?,20-,21-;/m0./s1
InChIKeyQNSWMJYOGMUVGO-FGTJEPSLSA-N
XLogP3.20
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride (CID 45265707) is (2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride is CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.Cl.
What is the InChIKey of (2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride?
The InChIKey is QNSWMJYOGMUVGO-FGTJEPSLSA-N. The full InChI is InChI=1S/C24H34N2O5.ClH/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29;/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29);1H/t16?,18-,19?,20-,21-;/m0./s1.
What are the key properties of (2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride?
(2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride has a molecular weight of 467.01 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 45265707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).