1-N-[(1R,2S)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C27H32N4O4S — CID 45381696

About 1-N-[(1R,2S)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

1-N-[(1R,2S)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 45381696) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 1-N-[(1R,2S)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(1R,2S)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• PubChem CID: 45381696
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: 1-N-[(1R,2S)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• SMILES: Cc1csc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@H]3C[C@@H](O)CN3)c2)n1
• InChI: InChI=1S/C27H32N4O4S/c1-17-16-36-24(29-17)15-31(2)27(35)20-10-6-9-19(12-20)26(34)30-23(11-18-7-4-3-5-8-18)25(33)22-13-21(32)14-28-22/h3-10,12,16,21-23,25,28,32-33H,11,13-15H2,1-2H3,(H,30,34)/t21-,22-,23+,25-/m1/s1
• InChIKey: QKOYBUAXLDAXGU-AGDMDRQQSA-N
• XLogP: 2.15
• TPSA: 114.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R,2S)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(1R,2S)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 45381696) is 1-N-[(1R,2S)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(1R,2S)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(1R,2S)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@H]3C[C@@H](O)CN3)c2)n1.

What is the InChIKey of 1-N-[(1R,2S)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The InChIKey is QKOYBUAXLDAXGU-AGDMDRQQSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-17-16-36-24(29-17)15-31(2)27(35)20-10-6-9-19(12-20)26(34)30-23(11-18-7-4-3-5-8-18)25(33)22-13-21(32)14-28-22/h3-10,12,16,21-23,25,28,32-33H,11,13-15H2,1-2H3,(H,30,34)/t21-,22-,23+,25-/m1/s1.

What are the key properties of 1-N-[(1R,2S)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

1-N-[(1R,2S)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 508.64 g/mol, XLogP of 2.15, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(1R,2S)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 45381696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).