N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methylphenyl)cyclopentyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide

C43H51NO5S — CID 158241956

About N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methylphenyl)cyclopentyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide

N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methylphenyl)cyclopentyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 158241956) has the molecular formula C43H51NO5S and a molecular weight of 693.95 g/mol. Its IUPAC name is N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methylphenyl)cyclopentyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methylphenyl)cyclopentyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 158241956
• Molecular Formula: C43H51NO5S
• Molecular Weight: 693.95 g/mol
• Exact Mass: 693.35
• IUPAC Name: N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methylphenyl)cyclopentyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide
• SMILES: Cc1cccc(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)CCCC2)c1
• InChI: InChI=1S/C43H51NO5S/c1-31-14-13-19-38(24-31)43(21-11-12-22-43)23-20-40(45)35(26-33-15-7-5-8-16-33)30-42(47)37-27-36(28-39(29-37)44(3)50(4,48)49)41(46)25-32(2)34-17-9-6-10-18-34/h5-10,13-19,24,27-29,32,35,40,45H,11-12,20-23,25-26,30H2,1-4H3/t32-,35+,40+/m0/s1
• InChIKey: DQFZAXQRSYTMCH-IYGCRAACSA-N
• XLogP: 8.85
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.95
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methylphenyl)cyclopentyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methylphenyl)cyclopentyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide (CID 158241956) is N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methylphenyl)cyclopentyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methylphenyl)cyclopentyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methylphenyl)cyclopentyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide is Cc1cccc(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)CCCC2)c1.

What is the InChIKey of N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methylphenyl)cyclopentyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide?

The InChIKey is DQFZAXQRSYTMCH-IYGCRAACSA-N. The full InChI is InChI=1S/C43H51NO5S/c1-31-14-13-19-38(24-31)43(21-11-12-22-43)23-20-40(45)35(26-33-15-7-5-8-16-33)30-42(47)37-27-36(28-39(29-37)44(3)50(4,48)49)41(46)25-32(2)34-17-9-6-10-18-34/h5-10,13-19,24,27-29,32,35,40,45H,11-12,20-23,25-26,30H2,1-4H3/t32-,35+,40+/m0/s1.

What are the key properties of N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methylphenyl)cyclopentyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide?

N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methylphenyl)cyclopentyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 693.95 g/mol, XLogP of 8.85, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3R,4R)-3-benzyl-4-hydroxy-6-[1-(3-methylphenyl)cyclopentyl]hexanoyl]-5-[(3S)-3-phenylbutanoyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 158241956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).