(2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C41H42N2O7S2 — CID 6695552

About (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 6695552) has the molecular formula C41H42N2O7S2 and a molecular weight of 738.93 g/mol. Its IUPAC name is (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 6695552
• Molecular Formula: C41H42N2O7S2
• Molecular Weight: 738.93 g/mol
• Exact Mass: 738.24
• IUPAC Name: (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: COc1ccccc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)c2)O1
• InChI: InChI=1S/C41H42N2O7S2/c1-28-15-21-35(22-16-28)52(46,47)43-36(23-29-9-4-3-5-10-29)40(45)42-33-12-8-11-32(24-33)41-49-34(27-51-39-14-7-6-13-37(39)48-2)25-38(50-41)31-19-17-30(26-44)18-20-31/h3-22,24,34,36,38,41,43-44H,23,25-27H2,1-2H3,(H,42,45)/t34-,36+,38+,41+/m0/s1
• InChIKey: XYKCLIPFNMVGAY-UVJNIGNNSA-N
• XLogP: 7.36
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.93
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 6695552) is (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is COc1ccccc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)c2)O1.

What is the InChIKey of (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is XYKCLIPFNMVGAY-UVJNIGNNSA-N. The full InChI is InChI=1S/C41H42N2O7S2/c1-28-15-21-35(22-16-28)52(46,47)43-36(23-29-9-4-3-5-10-29)40(45)42-33-12-8-11-32(24-33)41-49-34(27-51-39-14-7-6-13-37(39)48-2)25-38(50-41)31-19-17-30(26-44)18-20-31/h3-22,24,34,36,38,41,43-44H,23,25-27H2,1-2H3,(H,42,45)/t34-,36+,38+,41+/m0/s1.

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

(2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 738.93 g/mol, XLogP of 7.36, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 6695552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).