(3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C22H28N4O3 — CID 122076565

IUPAC(3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)c1nccn1Cc1cccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C22H28N4O3/c1-15(2)19-23-9-10-25(19)12-16-5-3-7-18(11-16)24-21(29)26-13-17-6-4-8-22(17,14-26)20(27)28/h3,5,7,9-11,15,17H,4,6,8,12-14H2,1-2H3,(H,24,29)(H,27,28)/t17-,22+/m0/s1
InChIKeyNSDDNIDIWICGDK-HTAPYJJXSA-N
MW396.49 g/mol
LogP3.77
Rot. Bonds5

About (3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122076565) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122076565
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)c1nccn1Cc1cccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C22H28N4O3/c1-15(2)19-23-9-10-25(19)12-16-5-3-7-18(11-16)24-21(29)26-13-17-6-4-8-22(17,14-26)20(27)28/h3,5,7,9-11,15,17H,4,6,8,12-14H2,1-2H3,(H,24,29)(H,27,28)/t17-,22+/m0/s1
InChIKeyNSDDNIDIWICGDK-HTAPYJJXSA-N
XLogP3.77
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3R)-3-hydroxy-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]pyrrolidine-1-carboxamide
CID 111431403
(3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078667
2-(1-hydroxycyclopentyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide
CID 111430663
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
(3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122094303
2-cyclopentyloxy-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide
CID 47059184
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(3aS,6aR)-2-[(3-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076112
(3aS,6aR)-2-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086285
(3aS,6aR)-2-[(3-pyridin-2-yloxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122085973
(2R)-2-amino-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]propanamide;dihydrochloride
CID 119855817
2-(methylamino)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide
CID 120703872

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122076565) is (3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC(C)c1nccn1Cc1cccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1.
What is the InChIKey of (3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is NSDDNIDIWICGDK-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15(2)19-23-9-10-25(19)12-16-5-3-7-18(11-16)24-21(29)26-13-17-6-4-8-22(17,14-26)20(27)28/h3,5,7,9-11,15,17H,4,6,8,12-14H2,1-2H3,(H,24,29)(H,27,28)/t17-,22+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 396.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122076565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).