1-[2-[(1-carboxy-6-piperidin-4-ylhexyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C24H41N3O5 — CID 15927659

IUPAC1-[2-[(1-carboxy-6-piperidin-4-ylhexyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(NC(CCCCCC1CCNCC1)C(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C24H41N3O5/c1-16(22(28)27-20-10-6-5-8-18(20)15-21(27)24(31)32)26-19(23(29)30)9-4-2-3-7-17-11-13-25-14-12-17/h16-21,25-26H,2-15H2,1H3,(H,29,30)(H,31,32)
InChIKeyPVGCDXKBKJBJDQ-UHFFFAOYSA-N
MW451.61 g/mol
LogP2.61
Rot. Bonds11

About 1-[2-[(1-carboxy-6-piperidin-4-ylhexyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-[(1-carboxy-6-piperidin-4-ylhexyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 15927659) has the molecular formula C24H41N3O5 and a molecular weight of 451.61 g/mol. Its IUPAC name is 1-[2-[(1-carboxy-6-piperidin-4-ylhexyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1-carboxy-6-piperidin-4-ylhexyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID15927659
Molecular FormulaC24H41N3O5
Molecular Weight451.61 g/mol
Exact Mass451.30
IUPAC Name1-[2-[(1-carboxy-6-piperidin-4-ylhexyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(NC(CCCCCC1CCNCC1)C(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C24H41N3O5/c1-16(22(28)27-20-10-6-5-8-18(20)15-21(27)24(31)32)26-19(23(29)30)9-4-2-3-7-17-11-13-25-14-12-17/h16-21,25-26H,2-15H2,1H3,(H,29,30)(H,31,32)
InChIKeyPVGCDXKBKJBJDQ-UHFFFAOYSA-N
XLogP2.61
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 155075129
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 58153785
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-6-piperidin-4-ylhexyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 15927647
(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(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
CID 161182035
(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
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxotetradecan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 57133643
(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 76966330
(2S)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13326448
(2S,3aR,7aR)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884900
(2R,3aR,6aR)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71751965
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 58153755
(2S)-1-[(2S)-2-[(1-carboxy-2-phenylethyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67852421

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-carboxy-6-piperidin-4-ylhexyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-[(1-carboxy-6-piperidin-4-ylhexyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 15927659) is 1-[2-[(1-carboxy-6-piperidin-4-ylhexyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(1-carboxy-6-piperidin-4-ylhexyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-[(1-carboxy-6-piperidin-4-ylhexyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(NC(CCCCCC1CCNCC1)C(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[2-[(1-carboxy-6-piperidin-4-ylhexyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is PVGCDXKBKJBJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O5/c1-16(22(28)27-20-10-6-5-8-18(20)15-21(27)24(31)32)26-19(23(29)30)9-4-2-3-7-17-11-13-25-14-12-17/h16-21,25-26H,2-15H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 1-[2-[(1-carboxy-6-piperidin-4-ylhexyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-[(1-carboxy-6-piperidin-4-ylhexyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 451.61 g/mol, XLogP of 2.61, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-carboxy-6-piperidin-4-ylhexyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 15927659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).