2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide

C44H60N6O4 — CID 126561253

IUPAC2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide
SMILESCC(C)CC(C)(O)C(=O)N[C@H](c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H](NC(=O)C(C)(O)CC(C)C)C(C)(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)(C)C
InChIInChI=1S/C44H60N6O4/c1-25(2)23-43(11,53)39(51)49-35(41(5,6)7)37-45-31-19-17-29(21-33(31)47-37)27-13-15-28(16-14-27)30-18-20-32-34(22-30)48-38(46-32)36(42(8,9)10)50-40(52)44(12,54)24-26(3)4/h13-22,25-26,35-36,53-54H,23-24H2,1-12H3,(H,45,47)(H,46,48)(H,49,51)(H,50,52)/t35-,36-,43?,44?/m1/s1
InChIKeyNCFVYKWIEUJNFV-HRPMRVSASA-N
MW737.00 g/mol
LogP8.77
Rot. Bonds12

About 2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide

2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide (PubChem CID 126561253) has the molecular formula C44H60N6O4 and a molecular weight of 737.00 g/mol. Its IUPAC name is 2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide.

Molecular Properties

Compound Name2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide
PubChem CID126561253
Molecular FormulaC44H60N6O4
Molecular Weight737.00 g/mol
Exact Mass736.47
IUPAC Name2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide
SMILESCC(C)CC(C)(O)C(=O)N[C@H](c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H](NC(=O)C(C)(O)CC(C)C)C(C)(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)(C)C
InChIInChI=1S/C44H60N6O4/c1-25(2)23-43(11,53)39(51)49-35(41(5,6)7)37-45-31-19-17-29(21-33(31)47-37)27-13-15-28(16-14-27)30-18-20-32-34(22-30)48-38(46-32)36(42(8,9)10)50-40(52)44(12,54)24-26(3)4/h13-22,25-26,35-36,53-54H,23-24H2,1-12H3,(H,45,47)(H,46,48)(H,49,51)(H,50,52)/t35-,36-,43?,44?/m1/s1
InChIKeyNCFVYKWIEUJNFV-HRPMRVSASA-N
XLogP8.77
TPSA156.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.00
LogP ≤ 58.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide?
The IUPAC name of 2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide (CID 126561253) is 2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide.
What is the SMILES notation for 2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide?
The canonical SMILES for 2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide is CC(C)CC(C)(O)C(=O)N[C@H](c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H](NC(=O)C(C)(O)CC(C)C)C(C)(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)(C)C.
What is the InChIKey of 2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide?
The InChIKey is NCFVYKWIEUJNFV-HRPMRVSASA-N. The full InChI is InChI=1S/C44H60N6O4/c1-25(2)23-43(11,53)39(51)49-35(41(5,6)7)37-45-31-19-17-29(21-33(31)47-37)27-13-15-28(16-14-27)30-18-20-32-34(22-30)48-38(46-32)36(42(8,9)10)50-40(52)44(12,54)24-26(3)4/h13-22,25-26,35-36,53-54H,23-24H2,1-12H3,(H,45,47)(H,46,48)(H,49,51)(H,50,52)/t35-,36-,43?,44?/m1/s1.
What are the key properties of 2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide?
2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide has a molecular weight of 737.00 g/mol, XLogP of 8.77, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide is sourced from PubChem (CID 126561253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).