2-[3-[3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-6-(2-cyclohexylethylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid

C44H57N3O4 — CID 11411384

IUPAC2-[3-[3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-6-(2-cyclohexylethylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN3c4ccc(C(=O)NCCC5CCCCC5)cc4NC3c3cccc(OCC(=O)O)c3)CCC[C@]21C
InChIInChI=1S/C44H57N3O4/c1-29(2)31-14-17-36-32(24-31)16-19-39-43(3,21-9-22-44(36,39)4)28-47-38-18-15-34(42(50)45-23-20-30-10-6-5-7-11-30)26-37(38)46-41(47)33-12-8-13-35(25-33)51-27-40(48)49/h8,12-15,17-18,24-26,29-30,39,41,46H,5-7,9-11,16,19-23,27-28H2,1-4H3,(H,45,50)(H,48,49)/t39-,41?,43-,44+/m0/s1
InChIKeyLAADEDQGSLGKIP-ROOMCAAWSA-N
MW691.96 g/mol
LogP9.61
Rot. Bonds11

About 2-[3-[3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-6-(2-cyclohexylethylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid

2-[3-[3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-6-(2-cyclohexylethylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid (PubChem CID 11411384) has the molecular formula C44H57N3O4 and a molecular weight of 691.96 g/mol. Its IUPAC name is 2-[3-[3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-6-(2-cyclohexylethylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-6-(2-cyclohexylethylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid
PubChem CID11411384
Molecular FormulaC44H57N3O4
Molecular Weight691.96 g/mol
Exact Mass691.43
IUPAC Name2-[3-[3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-6-(2-cyclohexylethylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN3c4ccc(C(=O)NCCC5CCCCC5)cc4NC3c3cccc(OCC(=O)O)c3)CCC[C@]21C
InChIInChI=1S/C44H57N3O4/c1-29(2)31-14-17-36-32(24-31)16-19-39-43(3,21-9-22-44(36,39)4)28-47-38-18-15-34(42(50)45-23-20-30-10-6-5-7-11-30)26-37(38)46-41(47)33-12-8-13-35(25-33)51-27-40(48)49/h8,12-15,17-18,24-26,29-30,39,41,46H,5-7,9-11,16,19-23,27-28H2,1-4H3,(H,45,50)(H,48,49)/t39-,41?,43-,44+/m0/s1
InChIKeyLAADEDQGSLGKIP-ROOMCAAWSA-N
XLogP9.61
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.96
LogP ≤ 59.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-[3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-6-(2-cyclohexylethylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-6-(2-cyclohexylethylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-6-(2-cyclohexylethylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid (CID 11411384) is 2-[3-[3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-6-(2-cyclohexylethylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-6-(2-cyclohexylethylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-6-(2-cyclohexylethylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN3c4ccc(C(=O)NCCC5CCCCC5)cc4NC3c3cccc(OCC(=O)O)c3)CCC[C@]21C.
What is the InChIKey of 2-[3-[3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-6-(2-cyclohexylethylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid?
The InChIKey is LAADEDQGSLGKIP-ROOMCAAWSA-N. The full InChI is InChI=1S/C44H57N3O4/c1-29(2)31-14-17-36-32(24-31)16-19-39-43(3,21-9-22-44(36,39)4)28-47-38-18-15-34(42(50)45-23-20-30-10-6-5-7-11-30)26-37(38)46-41(47)33-12-8-13-35(25-33)51-27-40(48)49/h8,12-15,17-18,24-26,29-30,39,41,46H,5-7,9-11,16,19-23,27-28H2,1-4H3,(H,45,50)(H,48,49)/t39-,41?,43-,44+/m0/s1.
What are the key properties of 2-[3-[3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-6-(2-cyclohexylethylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid?
2-[3-[3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-6-(2-cyclohexylethylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid has a molecular weight of 691.96 g/mol, XLogP of 9.61, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-6-(2-cyclohexylethylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 11411384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).