(3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

C23H40N2O5 — CID 15201717

IUPAC(3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESC[C@@H](C(=O)N1C(=O)N(C(=O)[C@H](C)[C@@H](O)C(C)(C)C)[C@@H]2CCCC[C@H]21)[C@@H](O)C(C)(C)C
InChIInChI=1S/C23H40N2O5/c1-13(17(26)22(3,4)5)19(28)24-15-11-9-10-12-16(15)25(21(24)30)20(29)14(2)18(27)23(6,7)8/h13-18,26-27H,9-12H2,1-8H3/t13-,14-,15-,16-,17-,18-/m1/s1
InChIKeyGTGOAJLWEMVLIK-TYENPDHQSA-N
MW424.58 g/mol
LogP3.17
Rot. Bonds4

About (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

(3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (PubChem CID 15201717) has the molecular formula C23H40N2O5 and a molecular weight of 424.58 g/mol. Its IUPAC name is (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.

Molecular Properties

Compound Name(3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
PubChem CID15201717
Molecular FormulaC23H40N2O5
Molecular Weight424.58 g/mol
Exact Mass424.29
IUPAC Name(3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESC[C@@H](C(=O)N1C(=O)N(C(=O)[C@H](C)[C@@H](O)C(C)(C)C)[C@@H]2CCCC[C@H]21)[C@@H](O)C(C)(C)C
InChIInChI=1S/C23H40N2O5/c1-13(17(26)22(3,4)5)19(28)24-15-11-9-10-12-16(15)25(21(24)30)20(29)14(2)18(27)23(6,7)8/h13-18,26-27H,9-12H2,1-8H3/t13-,14-,15-,16-,17-,18-/m1/s1
InChIKeyGTGOAJLWEMVLIK-TYENPDHQSA-N
XLogP3.17
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
CID 15177570
(4S)-3-[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15706456
(1S,6R,8R)-5-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one
CID 10472264
(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoic acid
CID 10909859
(3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101376014
1-(4-aminopiperidin-1-yl)-2,3,3-trimethylbutan-1-one
CID 119374050
5,10-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenazine
CID 58400586
[1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate
CID 67963872
tert-butyl 2-cyclohexyl-4,6-dioxopiperidine-1-carboxylate
CID 90871417
9-(3,3-dimethylbutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one
CID 104830042
2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65221705
N-tert-butyl-2-(2-cyclopentylethyl)-3-methylbutanamide
CID 20790175

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The IUPAC name of (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (CID 15201717) is (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.
What is the SMILES notation for (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The canonical SMILES for (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is C[C@@H](C(=O)N1C(=O)N(C(=O)[C@H](C)[C@@H](O)C(C)(C)C)[C@@H]2CCCC[C@H]21)[C@@H](O)C(C)(C)C.
What is the InChIKey of (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The InChIKey is GTGOAJLWEMVLIK-TYENPDHQSA-N. The full InChI is InChI=1S/C23H40N2O5/c1-13(17(26)22(3,4)5)19(28)24-15-11-9-10-12-16(15)25(21(24)30)20(29)14(2)18(27)23(6,7)8/h13-18,26-27H,9-12H2,1-8H3/t13-,14-,15-,16-,17-,18-/m1/s1.
What are the key properties of (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
(3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one has a molecular weight of 424.58 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is sourced from PubChem (CID 15201717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).