3-methyl-N-[(1S)-2-methyl-1-[1-methyl-4-[4-[4-[1-methyl-2-[2-methyl-1-(3-methylbutanoylamino)propyl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]propyl]butanamide

C38H52N6O2 — CID 130457206

IUPAC3-methyl-N-[(1S)-2-methyl-1-[1-methyl-4-[4-[4-[1-methyl-2-[2-methyl-1-(3-methylbutanoylamino)propyl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]propyl]butanamide
SMILESCC(C)CC(=O)NC(c1nc(-c2ccc(-c3ccc(-c4cn(C)c([C@@H](NC(=O)CC(C)C)C(C)C)n4)cc3)cc2)cn1C)C(C)C
InChIInChI=1S/C38H52N6O2/c1-23(2)19-33(45)41-35(25(5)6)37-39-31(21-43(37)9)29-15-11-27(12-16-29)28-13-17-30(18-14-28)32-22-44(10)38(40-32)36(26(7)8)42-34(46)20-24(3)4/h11-18,21-26,35-36H,19-20H2,1-10H3,(H,41,45)(H,42,46)/t35-,36?/m0/s1
InChIKeyWYYHNWQINDEUJY-TYIYNAFKSA-N
MW624.87 g/mol
LogP7.87
Rot. Bonds13

About 3-methyl-N-[(1S)-2-methyl-1-[1-methyl-4-[4-[4-[1-methyl-2-[2-methyl-1-(3-methylbutanoylamino)propyl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]propyl]butanamide

3-methyl-N-[(1S)-2-methyl-1-[1-methyl-4-[4-[4-[1-methyl-2-[2-methyl-1-(3-methylbutanoylamino)propyl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]propyl]butanamide (PubChem CID 130457206) has the molecular formula C38H52N6O2 and a molecular weight of 624.87 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-2-methyl-1-[1-methyl-4-[4-[4-[1-methyl-2-[2-methyl-1-(3-methylbutanoylamino)propyl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]propyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(1S)-2-methyl-1-[1-methyl-4-[4-[4-[1-methyl-2-[2-methyl-1-(3-methylbutanoylamino)propyl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]propyl]butanamide
PubChem CID130457206
Molecular FormulaC38H52N6O2
Molecular Weight624.87 g/mol
Exact Mass624.42
IUPAC Name3-methyl-N-[(1S)-2-methyl-1-[1-methyl-4-[4-[4-[1-methyl-2-[2-methyl-1-(3-methylbutanoylamino)propyl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]propyl]butanamide
SMILESCC(C)CC(=O)NC(c1nc(-c2ccc(-c3ccc(-c4cn(C)c([C@@H](NC(=O)CC(C)C)C(C)C)n4)cc3)cc2)cn1C)C(C)C
InChIInChI=1S/C38H52N6O2/c1-23(2)19-33(45)41-35(25(5)6)37-39-31(21-43(37)9)29-15-11-27(12-16-29)28-13-17-30(18-14-28)32-22-44(10)38(40-32)36(26(7)8)42-34(46)20-24(3)4/h11-18,21-26,35-36H,19-20H2,1-10H3,(H,41,45)(H,42,46)/t35-,36?/m0/s1
InChIKeyWYYHNWQINDEUJY-TYIYNAFKSA-N
XLogP7.87
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methyl-N-[(1S)-2-methyl-1-[1-methyl-4-[4-[4-[1-methyl-2-[2-methyl-1-(3-methylbutanoylamino)propyl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]propyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-2-methyl-1-[1-methyl-4-[4-[4-[1-methyl-2-[2-methyl-1-(3-methylbutanoylamino)propyl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]propyl]butanamide?
The IUPAC name of 3-methyl-N-[(1S)-2-methyl-1-[1-methyl-4-[4-[4-[1-methyl-2-[2-methyl-1-(3-methylbutanoylamino)propyl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]propyl]butanamide (CID 130457206) is 3-methyl-N-[(1S)-2-methyl-1-[1-methyl-4-[4-[4-[1-methyl-2-[2-methyl-1-(3-methylbutanoylamino)propyl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]propyl]butanamide.
What is the SMILES notation for 3-methyl-N-[(1S)-2-methyl-1-[1-methyl-4-[4-[4-[1-methyl-2-[2-methyl-1-(3-methylbutanoylamino)propyl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]propyl]butanamide?
The canonical SMILES for 3-methyl-N-[(1S)-2-methyl-1-[1-methyl-4-[4-[4-[1-methyl-2-[2-methyl-1-(3-methylbutanoylamino)propyl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]propyl]butanamide is CC(C)CC(=O)NC(c1nc(-c2ccc(-c3ccc(-c4cn(C)c([C@@H](NC(=O)CC(C)C)C(C)C)n4)cc3)cc2)cn1C)C(C)C.
What is the InChIKey of 3-methyl-N-[(1S)-2-methyl-1-[1-methyl-4-[4-[4-[1-methyl-2-[2-methyl-1-(3-methylbutanoylamino)propyl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]propyl]butanamide?
The InChIKey is WYYHNWQINDEUJY-TYIYNAFKSA-N. The full InChI is InChI=1S/C38H52N6O2/c1-23(2)19-33(45)41-35(25(5)6)37-39-31(21-43(37)9)29-15-11-27(12-16-29)28-13-17-30(18-14-28)32-22-44(10)38(40-32)36(26(7)8)42-34(46)20-24(3)4/h11-18,21-26,35-36H,19-20H2,1-10H3,(H,41,45)(H,42,46)/t35-,36?/m0/s1.
What are the key properties of 3-methyl-N-[(1S)-2-methyl-1-[1-methyl-4-[4-[4-[1-methyl-2-[2-methyl-1-(3-methylbutanoylamino)propyl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]propyl]butanamide?
3-methyl-N-[(1S)-2-methyl-1-[1-methyl-4-[4-[4-[1-methyl-2-[2-methyl-1-(3-methylbutanoylamino)propyl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]propyl]butanamide has a molecular weight of 624.87 g/mol, XLogP of 7.87, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1S)-2-methyl-1-[1-methyl-4-[4-[4-[1-methyl-2-[2-methyl-1-(3-methylbutanoylamino)propyl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]propyl]butanamide is sourced from PubChem (CID 130457206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).