N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[4-(3-methoxyphenyl)oxan-4-yl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide

C43H51NO7S — CID 157120500

About N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[4-(3-methoxyphenyl)oxan-4-yl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide

N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[4-(3-methoxyphenyl)oxan-4-yl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 157120500) has the molecular formula C43H51NO7S and a molecular weight of 725.95 g/mol. Its IUPAC name is N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[4-(3-methoxyphenyl)oxan-4-yl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[4-(3-methoxyphenyl)oxan-4-yl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 157120500
• Molecular Formula: C43H51NO7S
• Molecular Weight: 725.95 g/mol
• Exact Mass: 725.34
• IUPAC Name: N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[4-(3-methoxyphenyl)oxan-4-yl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide
• SMILES: COc1cccc(C2(CC[C@@H](O)[C@@H](CC(=O)c3cc(C(=O)C[C@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)Cc3ccccc3)CCOCC2)c1
• InChI: InChI=1S/C43H51NO7S/c1-31(33-14-9-6-10-15-33)24-41(46)35-26-36(28-38(27-35)44(2)52(4,48)49)42(47)29-34(25-32-12-7-5-8-13-32)40(45)18-19-43(20-22-51-23-21-43)37-16-11-17-39(30-37)50-3/h5-17,26-28,30-31,34,40,45H,18-25,29H2,1-4H3/t31-,34+,40+/m0/s1
• InChIKey: AHXJXDBQRRVRGN-BCFHSFSSSA-N
• XLogP: 7.79
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.95
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[4-(3-methoxyphenyl)oxan-4-yl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[4-(3-methoxyphenyl)oxan-4-yl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide (CID 157120500) is N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[4-(3-methoxyphenyl)oxan-4-yl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[4-(3-methoxyphenyl)oxan-4-yl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[4-(3-methoxyphenyl)oxan-4-yl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide is COc1cccc(C2(CC[C@@H](O)[C@@H](CC(=O)c3cc(C(=O)C[C@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)Cc3ccccc3)CCOCC2)c1.

What is the InChIKey of N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[4-(3-methoxyphenyl)oxan-4-yl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide?

The InChIKey is AHXJXDBQRRVRGN-BCFHSFSSSA-N. The full InChI is InChI=1S/C43H51NO7S/c1-31(33-14-9-6-10-15-33)24-41(46)35-26-36(28-38(27-35)44(2)52(4,48)49)42(47)29-34(25-32-12-7-5-8-13-32)40(45)18-19-43(20-22-51-23-21-43)37-16-11-17-39(30-37)50-3/h5-17,26-28,30-31,34,40,45H,18-25,29H2,1-4H3/t31-,34+,40+/m0/s1.

What are the key properties of N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[4-(3-methoxyphenyl)oxan-4-yl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide?

N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[4-(3-methoxyphenyl)oxan-4-yl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 725.95 g/mol, XLogP of 7.79, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[4-(3-methoxyphenyl)oxan-4-yl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 157120500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).