(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;1H-indole-2-carboxylic acid

C28H39N3O7 — CID 66916726

IUPAC(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;1H-indole-2-carboxylic acid
SMILESCCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.O=C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C19H32N2O5.C9H7NO2/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;11-9(12)8-5-6-3-1-2-4-7(6)10-8/h12-16,20H,4-11H2,1-3H3,(H,23,24);1-5,10H,(H,11,12)/t12-,13-,14-,15-,16-;/m0./s1
InChIKeyGIAGMCGJXRXLSR-MHXJNQAMSA-N
MW529.63 g/mol
LogP3.81
Rot. Bonds9

About (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;1H-indole-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;1H-indole-2-carboxylic acid (PubChem CID 66916726) has the molecular formula C28H39N3O7 and a molecular weight of 529.63 g/mol. Its IUPAC name is (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;1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name(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;1H-indole-2-carboxylic acid
PubChem CID66916726
Molecular FormulaC28H39N3O7
Molecular Weight529.63 g/mol
Exact Mass529.28
IUPAC Name(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;1H-indole-2-carboxylic acid
SMILESCCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.O=C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C19H32N2O5.C9H7NO2/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;11-9(12)8-5-6-3-1-2-4-7(6)10-8/h12-16,20H,4-11H2,1-3H3,(H,23,24);1-5,10H,(H,11,12)/t12-,13-,14-,15-,16-;/m0./s1
InChIKeyGIAGMCGJXRXLSR-MHXJNQAMSA-N
XLogP3.81
TPSA149.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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;1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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;1H-indole-2-carboxylic acid?
The IUPAC name of (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;1H-indole-2-carboxylic acid (CID 66916726) is (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;1H-indole-2-carboxylic acid.
What is the SMILES notation for (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;1H-indole-2-carboxylic acid?
The canonical SMILES for (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;1H-indole-2-carboxylic acid is CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.O=C(O)c1cc2ccccc2[nH]1.
What is the InChIKey of (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;1H-indole-2-carboxylic acid?
The InChIKey is GIAGMCGJXRXLSR-MHXJNQAMSA-N. The full InChI is InChI=1S/C19H32N2O5.C9H7NO2/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;11-9(12)8-5-6-3-1-2-4-7(6)10-8/h12-16,20H,4-11H2,1-3H3,(H,23,24);1-5,10H,(H,11,12)/t12-,13-,14-,15-,16-;/m0./s1.
What are the key properties of (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;1H-indole-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;1H-indole-2-carboxylic acid has a molecular weight of 529.63 g/mol, XLogP of 3.81, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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;1H-indole-2-carboxylic acid is sourced from PubChem (CID 66916726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).