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

C43H49N3O4 — CID 142921871

IUPAC2-[3-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-6-(benzylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(CN3c4ccc(C(=O)NCc5ccccc5)cc4NC3c3cccc(OCC(=O)O)c3)CCCC21C
InChIInChI=1S/C43H49N3O4/c1-28(2)30-14-17-35-31(22-30)16-19-38-42(3,20-9-21-43(35,38)4)27-46-37-18-15-33(41(49)44-25-29-10-6-5-7-11-29)24-36(37)45-40(46)32-12-8-13-34(23-32)50-26-39(47)48/h5-8,10-15,17-18,22-24,28,38,40,45H,9,16,19-21,25-27H2,1-4H3,(H,44,49)(H,47,48)
InChIKeyILKINRWSTRSFFV-UHFFFAOYSA-N
MW671.88 g/mol
LogP8.84
Rot. Bonds10

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

2-[3-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-6-(benzylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid (PubChem CID 142921871) has the molecular formula C43H49N3O4 and a molecular weight of 671.88 g/mol. Its IUPAC name is 2-[3-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-6-(benzylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-6-(benzylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid
PubChem CID142921871
Molecular FormulaC43H49N3O4
Molecular Weight671.88 g/mol
Exact Mass671.37
IUPAC Name2-[3-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-6-(benzylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(CN3c4ccc(C(=O)NCc5ccccc5)cc4NC3c3cccc(OCC(=O)O)c3)CCCC21C
InChIInChI=1S/C43H49N3O4/c1-28(2)30-14-17-35-31(22-30)16-19-38-42(3,20-9-21-43(35,38)4)27-46-37-18-15-33(41(49)44-25-29-10-6-5-7-11-29)24-36(37)45-40(46)32-12-8-13-34(23-32)50-26-39(47)48/h5-8,10-15,17-18,22-24,28,38,40,45H,9,16,19-21,25-27H2,1-4H3,(H,44,49)(H,47,48)
InChIKeyILKINRWSTRSFFV-UHFFFAOYSA-N
XLogP8.84
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.88
LogP ≤ 58.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-6-(benzylcarbamoyl)-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-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-6-(benzylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-6-(benzylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid (CID 142921871) is 2-[3-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-6-(benzylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-6-(benzylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-6-(benzylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid is CC(C)c1ccc2c(c1)CCC1C(C)(CN3c4ccc(C(=O)NCc5ccccc5)cc4NC3c3cccc(OCC(=O)O)c3)CCCC21C.
What is the InChIKey of 2-[3-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-6-(benzylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid?
The InChIKey is ILKINRWSTRSFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N3O4/c1-28(2)30-14-17-35-31(22-30)16-19-38-42(3,20-9-21-43(35,38)4)27-46-37-18-15-33(41(49)44-25-29-10-6-5-7-11-29)24-36(37)45-40(46)32-12-8-13-34(23-32)50-26-39(47)48/h5-8,10-15,17-18,22-24,28,38,40,45H,9,16,19-21,25-27H2,1-4H3,(H,44,49)(H,47,48).
What are the key properties of 2-[3-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-6-(benzylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid?
2-[3-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-6-(benzylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid has a molecular weight of 671.88 g/mol, XLogP of 8.84, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-6-(benzylcarbamoyl)-1,2-dihydrobenzimidazol-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 142921871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).