(4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide

C33H38N4O6S — CID 3006175

About (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 3006175) has the molecular formula C33H38N4O6S and a molecular weight of 618.76 g/mol. Its IUPAC name is (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
• PubChem CID: 3006175
• Molecular Formula: C33H38N4O6S
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.25
• IUPAC Name: (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
• SMILES: CC1(C)SCN(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@@H]1C(=O)NCc1ccccn1
• InChI: InChI=1S/C33H38N4O6S/c1-33(2)29(31(41)35-18-23-12-8-9-15-34-23)37(20-44-33)32(42)25(38)17-22(16-21-10-4-3-5-11-21)30(40)36-28-24-13-6-7-14-27(24)43-19-26(28)39/h3-15,22,25-26,28-29,38-39H,16-20H2,1-2H3,(H,35,41)(H,36,40)/t22-,25+,26-,28+,29-/m1/s1
• InChIKey: JJMQNNHMYQHDMK-SBZNDKMQSA-N
• XLogP: 2.60
• TPSA: 141.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide (CID 3006175) is (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide is CC1(C)SCN(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@@H]1C(=O)NCc1ccccn1.

What is the InChIKey of (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide?

The InChIKey is JJMQNNHMYQHDMK-SBZNDKMQSA-N. The full InChI is InChI=1S/C33H38N4O6S/c1-33(2)29(31(41)35-18-23-12-8-9-15-34-23)37(20-44-33)32(42)25(38)17-22(16-21-10-4-3-5-11-21)30(40)36-28-24-13-6-7-14-27(24)43-19-26(28)39/h3-15,22,25-26,28-29,38-39H,16-20H2,1-2H3,(H,35,41)(H,36,40)/t22-,25+,26-,28+,29-/m1/s1.

What are the key properties of (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide?

(4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 618.76 g/mol, XLogP of 2.60, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 3006175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).