2-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-[benzyl(methyl)amino]propanoic acid

C19H27N3O3 — CID 167896398

IUPAC2-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-[benzyl(methyl)amino]propanoic acid
SMILESCN(Cc1ccccc1)CC(NC(=O)N1C[C@H]2CCC[C@H]2C1)C(=O)O
InChIInChI=1S/C19H27N3O3/c1-21(10-14-6-3-2-4-7-14)13-17(18(23)24)20-19(25)22-11-15-8-5-9-16(15)12-22/h2-4,6-7,15-17H,5,8-13H2,1H3,(H,20,25)(H,23,24)/t15-,16+,17?
InChIKeyBLOWCFIEMFXFDI-SJPCQFCGSA-N
MW345.44 g/mol
LogP2.01
Rot. Bonds6

About 2-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-[benzyl(methyl)amino]propanoic acid

2-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-[benzyl(methyl)amino]propanoic acid (PubChem CID 167896398) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-[benzyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-[benzyl(methyl)amino]propanoic acid
PubChem CID167896398
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-[benzyl(methyl)amino]propanoic acid
SMILESCN(Cc1ccccc1)CC(NC(=O)N1C[C@H]2CCC[C@H]2C1)C(=O)O
InChIInChI=1S/C19H27N3O3/c1-21(10-14-6-3-2-4-7-14)13-17(18(23)24)20-19(25)22-11-15-8-5-9-16(15)12-22/h2-4,6-7,15-17H,5,8-13H2,1H3,(H,20,25)(H,23,24)/t15-,16+,17?
InChIKeyBLOWCFIEMFXFDI-SJPCQFCGSA-N
XLogP2.01
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-[benzyl(methyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-[benzyl(methyl)amino]propanoic acid?
The IUPAC name of 2-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-[benzyl(methyl)amino]propanoic acid (CID 167896398) is 2-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-[benzyl(methyl)amino]propanoic acid.
What is the SMILES notation for 2-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-[benzyl(methyl)amino]propanoic acid?
The canonical SMILES for 2-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-[benzyl(methyl)amino]propanoic acid is CN(Cc1ccccc1)CC(NC(=O)N1C[C@H]2CCC[C@H]2C1)C(=O)O.
What is the InChIKey of 2-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-[benzyl(methyl)amino]propanoic acid?
The InChIKey is BLOWCFIEMFXFDI-SJPCQFCGSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-21(10-14-6-3-2-4-7-14)13-17(18(23)24)20-19(25)22-11-15-8-5-9-16(15)12-22/h2-4,6-7,15-17H,5,8-13H2,1H3,(H,20,25)(H,23,24)/t15-,16+,17?.
What are the key properties of 2-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-[benzyl(methyl)amino]propanoic acid?
2-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-[benzyl(methyl)amino]propanoic acid has a molecular weight of 345.44 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-[benzyl(methyl)amino]propanoic acid is sourced from PubChem (CID 167896398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).