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

C27H32N2O5 — CID 15177570

IUPAC(3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoyl]-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)c2ccccc2)[C@@H]2CCCC[C@H]21)[C@@H](O)c1ccccc1
InChIInChI=1S/C27H32N2O5/c1-17(23(30)19-11-5-3-6-12-19)25(32)28-21-15-9-10-16-22(21)29(27(28)34)26(33)18(2)24(31)20-13-7-4-8-14-20/h3-8,11-14,17-18,21-24,30-31H,9-10,15-16H2,1-2H3/t17-,18-,21-,22-,23-,24-/m1/s1
InChIKeyBCOSTXOXKZBHIP-DJAIRROUSA-N
MW464.56 g/mol
LogP3.83
Rot. Bonds6

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

(3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (PubChem CID 15177570) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.

Molecular Properties

Compound Name(3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
PubChem CID15177570
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoyl]-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)c2ccccc2)[C@@H]2CCCC[C@H]21)[C@@H](O)c1ccccc1
InChIInChI=1S/C27H32N2O5/c1-17(23(30)19-11-5-3-6-12-19)25(32)28-21-15-9-10-16-22(21)29(27(28)34)26(33)18(2)24(31)20-13-7-4-8-14-20/h3-8,11-14,17-18,21-24,30-31H,9-10,15-16H2,1-2H3/t17-,18-,21-,22-,23-,24-/m1/s1
InChIKeyBCOSTXOXKZBHIP-DJAIRROUSA-N
XLogP3.83
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoyl]-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-2,4,4-trimethylpentanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
CID 15201717
(2S,3R)-3-hydroxy-2-methyl-3-phenyl-1-piperidin-1-ylpropan-1-one
CID 10399733
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
3-(3-hydroxy-2-methyl-3-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 10682057
(2S)-2-(cyclohexylamino)-1-phenylpropan-1-ol
CID 134503072
(2S)-2-(cycloheptylamino)-1-phenylpropan-1-ol
CID 149151230
(1S,2S)-2-(cyclooctylamino)-1-phenylpropan-1-ol
CID 95510992
(1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol
CID 101021002
(7R)-1-(2-hydroxy-2-phenylacetyl)-7-(2-methylpropyl)azepan-2-one
CID 102182371
CID 24887156
CID 24887156
1-cyclohexyl-3-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]urea
CID 40541623
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The IUPAC name of (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (CID 15177570) is (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoyl]-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-methyl-3-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The canonical SMILES for (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoyl]-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)c2ccccc2)[C@@H]2CCCC[C@H]21)[C@@H](O)c1ccccc1.
What is the InChIKey of (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The InChIKey is BCOSTXOXKZBHIP-DJAIRROUSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-17(23(30)19-11-5-3-6-12-19)25(32)28-21-15-9-10-16-22(21)29(27(28)34)26(33)18(2)24(31)20-13-7-4-8-14-20/h3-8,11-14,17-18,21-24,30-31H,9-10,15-16H2,1-2H3/t17-,18-,21-,22-,23-,24-/m1/s1.
What are the key properties of (3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
(3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one has a molecular weight of 464.56 g/mol, XLogP of 3.83, 6 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-methyl-3-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is sourced from PubChem (CID 15177570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).