1-(1-amino-1-carboxy-3-ethoxycarbonyl-5-phenylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride

C24H35ClN2O6 — CID 139663172

IUPAC1-(1-amino-1-carboxy-3-ethoxycarbonyl-5-phenylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride
SMILESCCOC(=O)C(CCc1ccccc1)C(C(N)C(=O)O)N1C(C(=O)O)CC2CCCCC21.Cl
InChIInChI=1S/C24H34N2O6.ClH/c1-2-32-24(31)17(13-12-15-8-4-3-5-9-15)21(20(25)23(29)30)26-18-11-7-6-10-16(18)14-19(26)22(27)28;/h3-5,8-9,16-21H,2,6-7,10-14,25H2,1H3,(H,27,28)(H,29,30);1H
InChIKeySFXBHDIQZQYXGW-UHFFFAOYSA-N
MW483.01 g/mol
LogP2.72
Rot. Bonds10

About 1-(1-amino-1-carboxy-3-ethoxycarbonyl-5-phenylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride

1-(1-amino-1-carboxy-3-ethoxycarbonyl-5-phenylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride (PubChem CID 139663172) has the molecular formula C24H35ClN2O6 and a molecular weight of 483.01 g/mol. Its IUPAC name is 1-(1-amino-1-carboxy-3-ethoxycarbonyl-5-phenylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(1-amino-1-carboxy-3-ethoxycarbonyl-5-phenylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride
PubChem CID139663172
Molecular FormulaC24H35ClN2O6
Molecular Weight483.01 g/mol
Exact Mass482.22
IUPAC Name1-(1-amino-1-carboxy-3-ethoxycarbonyl-5-phenylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride
SMILESCCOC(=O)C(CCc1ccccc1)C(C(N)C(=O)O)N1C(C(=O)O)CC2CCCCC21.Cl
InChIInChI=1S/C24H34N2O6.ClH/c1-2-32-24(31)17(13-12-15-8-4-3-5-9-15)21(20(25)23(29)30)26-18-11-7-6-10-16(18)14-19(26)22(27)28;/h3-5,8-9,16-21H,2,6-7,10-14,25H2,1H3,(H,27,28)(H,29,30);1H
InChIKeySFXBHDIQZQYXGW-UHFFFAOYSA-N
XLogP2.72
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(1-amino-1-carboxy-3-ethoxycarbonyl-5-phenylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 157292287
(2S,3aR,7aR)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884906
(3aS,6aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 143503816
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 67187551
(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-nitrosoamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 171380609
(2S,3aS,7aS)-1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67885062
(2S,3aS,6aS)-1-[(2S)-2-[cyclopropyl-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 143733548
1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid
CID 67884831
(2S,3aR,7aS)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 45359124
(3S,4aS,8aS)-2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 67826146
benzyl (2R,3aS,7aR)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 59762643
(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid
CID 175083881

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-carboxy-3-ethoxycarbonyl-5-phenylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-(1-amino-1-carboxy-3-ethoxycarbonyl-5-phenylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride (CID 139663172) is 1-(1-amino-1-carboxy-3-ethoxycarbonyl-5-phenylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(1-amino-1-carboxy-3-ethoxycarbonyl-5-phenylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(1-amino-1-carboxy-3-ethoxycarbonyl-5-phenylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride is CCOC(=O)C(CCc1ccccc1)C(C(N)C(=O)O)N1C(C(=O)O)CC2CCCCC21.Cl.
What is the InChIKey of 1-(1-amino-1-carboxy-3-ethoxycarbonyl-5-phenylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride?
The InChIKey is SFXBHDIQZQYXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O6.ClH/c1-2-32-24(31)17(13-12-15-8-4-3-5-9-15)21(20(25)23(29)30)26-18-11-7-6-10-16(18)14-19(26)22(27)28;/h3-5,8-9,16-21H,2,6-7,10-14,25H2,1H3,(H,27,28)(H,29,30);1H.
What are the key properties of 1-(1-amino-1-carboxy-3-ethoxycarbonyl-5-phenylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride?
1-(1-amino-1-carboxy-3-ethoxycarbonyl-5-phenylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride has a molecular weight of 483.01 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1-carboxy-3-ethoxycarbonyl-5-phenylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 139663172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).