(3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

C18H23ClN4O4 — CID 120680160

IUPAC(3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCC(C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.Cl
InChIInChI=1S/C18H22N4O4.ClH/c1-10(22-8-11-3-2-6-18(11,9-22)16(24)25)15(23)19-12-4-5-13-14(7-12)21-17(26)20-13;/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,19,23)(H,24,25)(H2,20,21,26);1H/t10?,11-,18+;/m0./s1
InChIKeyVRYHAHZDDWRJBN-MMSPLPDHSA-N
MW394.86 g/mol
LogP1.79
Rot. Bonds4

About (3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

(3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (PubChem CID 120680160) has the molecular formula C18H23ClN4O4 and a molecular weight of 394.86 g/mol. Its IUPAC name is (3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
PubChem CID120680160
Molecular FormulaC18H23ClN4O4
Molecular Weight394.86 g/mol
Exact Mass394.14
IUPAC Name(3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCC(C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.Cl
InChIInChI=1S/C18H22N4O4.ClH/c1-10(22-8-11-3-2-6-18(11,9-22)16(24)25)15(23)19-12-4-5-13-14(7-12)21-17(26)20-13;/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,19,23)(H,24,25)(H2,20,21,26);1H/t10?,11-,18+;/m0./s1
InChIKeyVRYHAHZDDWRJBN-MMSPLPDHSA-N
XLogP1.79
TPSA118.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(3aS,6aR)-2-[1-(4-bromoanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680955
(3aS,6aR)-2-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680192
(3aS,6aR)-2-[1-(3-acetylanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680802
(2R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 98445831
(2S)-2-[(3R)-3-methylpiperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9275584
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-piperidin-1-ylpropanamide
CID 22109568
(3aS,6aR)-2-[1-(2,6-difluoroanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680055
2-[3-(methylamino)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 119918874
(3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680739
(3aS,6aR)-2-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680093
(3aS,6aR)-2-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680425
(3aS,6aR)-2-[1-oxo-1-(1-phenylbutylamino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680019

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The IUPAC name of (3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (CID 120680160) is (3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.
What is the SMILES notation for (3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The canonical SMILES for (3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is CC(C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.Cl.
What is the InChIKey of (3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The InChIKey is VRYHAHZDDWRJBN-MMSPLPDHSA-N. The full InChI is InChI=1S/C18H22N4O4.ClH/c1-10(22-8-11-3-2-6-18(11,9-22)16(24)25)15(23)19-12-4-5-13-14(7-12)21-17(26)20-13;/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,19,23)(H,24,25)(H2,20,21,26);1H/t10?,11-,18+;/m0./s1.
What are the key properties of (3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
(3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride has a molecular weight of 394.86 g/mol, XLogP of 1.79, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is sourced from PubChem (CID 120680160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).