(2R)-N-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C46H51N3O8S — CID 6691988

About (2R)-N-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2R)-N-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 6691988) has the molecular formula C46H51N3O8S and a molecular weight of 805.99 g/mol. Its IUPAC name is (2R)-N-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 6691988
• Molecular Formula: C46H51N3O8S
• Molecular Weight: 805.99 g/mol
• Exact Mass: 805.34
• IUPAC Name: (2R)-N-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: COc1cc2c(cc1OC)CN(C[C@@H]1O[C@H](c3cccc(NC(=O)[C@@H](Cc4ccccc4)NS(=O)(=O)c4ccc(C)cc4)c3)O[C@H](c3ccc(CO)cc3)[C@@H]1C)CC2
• InChI: InChI=1S/C46H51N3O8S/c1-30-13-19-39(20-14-30)58(52,53)48-40(23-32-9-6-5-7-10-32)45(51)47-38-12-8-11-36(24-38)46-56-43(31(2)44(57-46)34-17-15-33(29-50)16-18-34)28-49-22-21-35-25-41(54-3)42(55-4)26-37(35)27-49/h5-20,24-26,31,40,43-44,46,48,50H,21-23,27-29H2,1-4H3,(H,47,51)/t31-,40-,43+,44+,46+/m1/s1
• InChIKey: CTPQSMUMPQAOQF-NIXNTYAOSA-N
• XLogP: 6.88
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.99
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 6691988) is (2R)-N-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is COc1cc2c(cc1OC)CN(C[C@@H]1O[C@H](c3cccc(NC(=O)[C@@H](Cc4ccccc4)NS(=O)(=O)c4ccc(C)cc4)c3)O[C@H](c3ccc(CO)cc3)[C@@H]1C)CC2.

What is the InChIKey of (2R)-N-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is CTPQSMUMPQAOQF-NIXNTYAOSA-N. The full InChI is InChI=1S/C46H51N3O8S/c1-30-13-19-39(20-14-30)58(52,53)48-40(23-32-9-6-5-7-10-32)45(51)47-38-12-8-11-36(24-38)46-56-43(31(2)44(57-46)34-17-15-33(29-50)16-18-34)28-49-22-21-35-25-41(54-3)42(55-4)26-37(35)27-49/h5-20,24-26,31,40,43-44,46,48,50H,21-23,27-29H2,1-4H3,(H,47,51)/t31-,40-,43+,44+,46+/m1/s1.

What are the key properties of (2R)-N-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

(2R)-N-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 805.99 g/mol, XLogP of 6.88, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 6691988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).