(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-oxo-1-propan-2-yloxypentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H34N2O5 — CID 68523775

IUPAC(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-oxo-1-propan-2-yloxypentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-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)OC(C)C
InChIInChI=1S/C20H34N2O5/c1-5-8-15(20(26)27-12(2)3)21-13(4)18(23)22-16-10-7-6-9-14(16)11-17(22)19(24)25/h12-17,21H,5-11H2,1-4H3,(H,24,25)/t13-,14-,15-,16-,17-/m0/s1
InChIKeyCEIYXTQJLBUCRQ-WOYTXXSLSA-N
MW382.50 g/mol
LogP2.33
Rot. Bonds8

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

(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-oxo-1-propan-2-yloxypentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 68523775) has the molecular formula C20H34N2O5 and a molecular weight of 382.50 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-oxo-1-propan-2-yloxypentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-oxo-1-propan-2-yloxypentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID68523775
Molecular FormulaC20H34N2O5
Molecular Weight382.50 g/mol
Exact Mass382.25
IUPAC Name(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-oxo-1-propan-2-yloxypentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-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)OC(C)C
InChIInChI=1S/C20H34N2O5/c1-5-8-15(20(26)27-12(2)3)21-13(4)18(23)22-16-10-7-6-9-14(16)11-17(22)19(24)25/h12-17,21H,5-11H2,1-4H3,(H,24,25)/t13-,14-,15-,16-,17-/m0/s1
InChIKeyCEIYXTQJLBUCRQ-WOYTXXSLSA-N
XLogP2.33
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-oxo-1-propan-2-yloxypentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-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-oxo-1-propan-2-yloxypentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-oxo-1-propan-2-yloxypentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 68523775) is (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-oxo-1-propan-2-yloxypentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-oxo-1-propan-2-yloxypentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-oxo-1-propan-2-yloxypentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-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)OC(C)C.
What is the InChIKey of (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-oxo-1-propan-2-yloxypentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is CEIYXTQJLBUCRQ-WOYTXXSLSA-N. The full InChI is InChI=1S/C20H34N2O5/c1-5-8-15(20(26)27-12(2)3)21-13(4)18(23)22-16-10-7-6-9-14(16)11-17(22)19(24)25/h12-17,21H,5-11H2,1-4H3,(H,24,25)/t13-,14-,15-,16-,17-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-oxo-1-propan-2-yloxypentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-oxo-1-propan-2-yloxypentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 382.50 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-oxo-1-propan-2-yloxypentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 68523775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).