(2R)-N-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C51H51N3O6S — CID 6679748

About (2R)-N-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2R)-N-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 6679748) has the molecular formula C51H51N3O6S and a molecular weight of 834.05 g/mol. Its IUPAC name is (2R)-N-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 6679748
• Molecular Formula: C51H51N3O6S
• Molecular Weight: 834.05 g/mol
• Exact Mass: 833.35
• IUPAC Name: (2R)-N-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(C3O[C@H](CN(C)Cc4c5ccccc5cc5ccccc45)C[C@H](c4ccc(CO)cc4)O3)cc2)cc1
• InChI: InChI=1S/C51H51N3O6S/c1-35-16-26-44(27-17-35)61(57,58)53-48(28-36-10-4-3-5-11-36)50(56)52-31-37-18-24-40(25-19-37)51-59-43(30-49(60-51)39-22-20-38(34-55)21-23-39)32-54(2)33-47-45-14-8-6-12-41(45)29-42-13-7-9-15-46(42)47/h3-27,29,43,48-49,51,53,55H,28,30-34H2,1-2H3,(H,52,56)/t43-,48+,49+,51?/m0/s1
• InChIKey: YNNFSRFEFAKEFW-UXZJBJHHSA-N
• XLogP: 8.68
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.05
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 6679748) is (2R)-N-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(C3O[C@H](CN(C)Cc4c5ccccc5cc5ccccc45)C[C@H](c4ccc(CO)cc4)O3)cc2)cc1.

What is the InChIKey of (2R)-N-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is YNNFSRFEFAKEFW-UXZJBJHHSA-N. The full InChI is InChI=1S/C51H51N3O6S/c1-35-16-26-44(27-17-35)61(57,58)53-48(28-36-10-4-3-5-11-36)50(56)52-31-37-18-24-40(25-19-37)51-59-43(30-49(60-51)39-22-20-38(34-55)21-23-39)32-54(2)33-47-45-14-8-6-12-41(45)29-42-13-7-9-15-46(42)47/h3-27,29,43,48-49,51,53,55H,28,30-34H2,1-2H3,(H,52,56)/t43-,48+,49+,51?/m0/s1.

What are the key properties of (2R)-N-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

(2R)-N-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 834.05 g/mol, XLogP of 8.68, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 6679748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).