N-[3-[(3R)-3-benzyl-4-[(2,7-dimethyl-4-oxooctan-3-yl)amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide;yttrium

About N-[3-[(3R)-3-benzyl-4-[(2,7-dimethyl-4-oxooctan-3-yl)amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide;yttrium

N-[3-[(3R)-3-benzyl-4-[(2,7-dimethyl-4-oxooctan-3-yl)amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide;yttrium (PubChem CID 146969157) has the molecular formula C39H51N2O5SY- and a molecular weight of 748.82 g/mol. Its IUPAC name is N-[3-[(3R)-3-benzyl-4-[(2,7-dimethyl-4-oxooctan-3-yl)amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide;yttrium.

Molecular Properties

Compound Name	N-[3-[(3R)-3-benzyl-4-[(2,7-dimethyl-4-oxooctan-3-yl)amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide;yttrium
PubChem CID	146969157
Molecular Formula	C39H51N2O5SY-
Molecular Weight	748.82 g/mol
Exact Mass	748.26
IUPAC Name	N-[3-[(3R)-3-benzyl-4-[(2,7-dimethyl-4-oxooctan-3-yl)amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide;yttrium
SMILES	C[C-](C)C(NCC(CC(=O)c1cc(C(=O)C[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1)C(=O)CCC(C)C.[Y]
InChI	InChI=1S/C39H51N2O5S.Y/c1-27(2)18-19-36(42)39(28(3)4)40-26-31(21-30-14-10-8-11-15-30)22-38(44)34-23-33(24-35(25-34)41(6)47(7,45)46)37(43)20-29(5)32-16-12-9-13-17-32;/h8-17,23-25,27,29,31,39-40H,18-22,26H2,1-7H3;/q-1;/t29-,31?,39?;/m0./s1
InChIKey	IOYOSPAXDNYIID-DZGGSASOSA-N
XLogP	7.47
TPSA	100.62 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	19
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.82
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-3-benzyl-4-[(2,7-dimethyl-4-oxooctan-3-yl)amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide;yttrium?

The IUPAC name of N-[3-[(3R)-3-benzyl-4-[(2,7-dimethyl-4-oxooctan-3-yl)amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide;yttrium (CID 146969157) is N-[3-[(3R)-3-benzyl-4-[(2,7-dimethyl-4-oxooctan-3-yl)amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide;yttrium.

What is the SMILES notation for N-[3-[(3R)-3-benzyl-4-[(2,7-dimethyl-4-oxooctan-3-yl)amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide;yttrium?

The canonical SMILES for N-[3-[(3R)-3-benzyl-4-[(2,7-dimethyl-4-oxooctan-3-yl)amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide;yttrium is C[C-](C)C(NCC(CC(=O)c1cc(C(=O)C[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1)C(=O)CCC(C)C.[Y].

What is the InChIKey of N-[3-[(3R)-3-benzyl-4-[(2,7-dimethyl-4-oxooctan-3-yl)amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide;yttrium?

The InChIKey is IOYOSPAXDNYIID-DZGGSASOSA-N. The full InChI is InChI=1S/C39H51N2O5S.Y/c1-27(2)18-19-36(42)39(28(3)4)40-26-31(21-30-14-10-8-11-15-30)22-38(44)34-23-33(24-35(25-34)41(6)47(7,45)46)37(43)20-29(5)32-16-12-9-13-17-32;/h8-17,23-25,27,29,31,39-40H,18-22,26H2,1-7H3;/q-1;/t29-,31?,39?;/m0./s1.

What are the key properties of N-[3-[(3R)-3-benzyl-4-[(2,7-dimethyl-4-oxooctan-3-yl)amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide;yttrium?

N-[3-[(3R)-3-benzyl-4-[(2,7-dimethyl-4-oxooctan-3-yl)amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide;yttrium has a molecular weight of 748.82 g/mol, XLogP of 7.47, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3R)-3-benzyl-4-[(2,7-dimethyl-4-oxooctan-3-yl)amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide;yttrium is sourced from PubChem (CID 146969157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).