(3S)-3-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-5-methylhexanoic acid

C16H28N2O3 — CID 102893245

IUPAC(3S)-3-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)C1NCC2CCCC21)CC(=O)O
InChIInChI=1S/C16H28N2O3/c1-10(2)6-11(7-14(19)20)8-18-16(21)15-13-5-3-4-12(13)9-17-15/h10-13,15,17H,3-9H2,1-2H3,(H,18,21)(H,19,20)/t11-,12?,13?,15?/m0/s1
InChIKeyVIHPIHQUWXUJSL-PXWWDBQQSA-N
MW296.41 g/mol
LogP1.63
Rot. Bonds7

About (3S)-3-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-5-methylhexanoic acid

(3S)-3-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-5-methylhexanoic acid (PubChem CID 102893245) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is (3S)-3-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-5-methylhexanoic acid
PubChem CID102893245
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name(3S)-3-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)C1NCC2CCCC21)CC(=O)O
InChIInChI=1S/C16H28N2O3/c1-10(2)6-11(7-14(19)20)8-18-16(21)15-13-5-3-4-12(13)9-17-15/h10-13,15,17H,3-9H2,1-2H3,(H,18,21)(H,19,20)/t11-,12?,13?,15?/m0/s1
InChIKeyVIHPIHQUWXUJSL-PXWWDBQQSA-N
XLogP1.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-5-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-5-methylhexanoic acid (CID 102893245) is (3S)-3-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-5-methylhexanoic acid is CC(C)C[C@H](CNC(=O)C1NCC2CCCC21)CC(=O)O.
What is the InChIKey of (3S)-3-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-5-methylhexanoic acid?
The InChIKey is VIHPIHQUWXUJSL-PXWWDBQQSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-10(2)6-11(7-14(19)20)8-18-16(21)15-13-5-3-4-12(13)9-17-15/h10-13,15,17H,3-9H2,1-2H3,(H,18,21)(H,19,20)/t11-,12?,13?,15?/m0/s1.
What are the key properties of (3S)-3-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-5-methylhexanoic acid?
(3S)-3-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-5-methylhexanoic acid has a molecular weight of 296.41 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 102893245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).