(3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C26H28N2O5 — CID 178192696

IUPAC(3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C[C@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C26H28N2O5/c1-16(23(29)28-13-17-7-6-12-26(17,15-28)24(30)31)27-25(32)33-14-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h2-5,8-11,16-17,22H,6-7,12-15H2,1H3,(H,27,32)(H,30,31)/t16?,17-,26-/m1/s1
InChIKeyRTCBKRXQNZLGFY-LJASXYQKSA-N
MW448.52 g/mol
LogP3.63
Rot. Bonds5

About (3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 178192696) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID178192696
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name(3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C[C@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C26H28N2O5/c1-16(23(29)28-13-17-7-6-12-26(17,15-28)24(30)31)27-25(32)33-14-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h2-5,8-11,16-17,22H,6-7,12-15H2,1H3,(H,27,32)(H,30,31)/t16?,17-,26-/m1/s1
InChIKeyRTCBKRXQNZLGFY-LJASXYQKSA-N
XLogP3.63
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178193635
(1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178193636
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 165468106
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
(3S,4S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 165495085
(3aS,6aR)-2-[2-[(2-phenylacetyl)amino]pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682160
4-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohexane-1-carboxylic acid
CID 165493592
1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-hydroxypyrrolidine-3-carboxylic acid
CID 165453997
(3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682304
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 178192696) is (3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C[C@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is RTCBKRXQNZLGFY-LJASXYQKSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-16(23(29)28-13-17-7-6-12-26(17,15-28)24(30)31)27-25(32)33-14-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h2-5,8-11,16-17,22H,6-7,12-15H2,1H3,(H,27,32)(H,30,31)/t16?,17-,26-/m1/s1.
What are the key properties of (3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 178192696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).