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

C35H42N4O6S — CID 503791

About (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-N-[(2,4-dimethyl-3-pyridinyl)methyl]-5,5-dimethyl-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]-N-[(2,4-dimethyl-3-pyridinyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 503791) has the molecular formula C35H42N4O6S and a molecular weight of 646.81 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]-N-[(2,4-dimethyl-3-pyridinyl)methyl]-5,5-dimethyl-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]-N-[(2,4-dimethyl-3-pyridinyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• PubChem CID: 503791
• Molecular Formula: C35H42N4O6S
• Molecular Weight: 646.81 g/mol
• Exact Mass: 646.28
• 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]-N-[(2,4-dimethyl-3-pyridinyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ccnc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
• InChI: InChI=1S/C35H42N4O6S/c1-21-14-15-36-22(2)26(21)18-37-33(43)31-35(3,4)46-20-39(31)34(44)27(40)17-24(16-23-10-6-5-7-11-23)32(42)38-30-25-12-8-9-13-29(25)45-19-28(30)41/h5-15,24,27-28,30-31,40-41H,16-20H2,1-4H3,(H,37,43)(H,38,42)/t24-,27+,28-,30+,31-/m1/s1
• InChIKey: SFNAMQNOKAGOEZ-WGHHUXKWSA-N
• XLogP: 3.22
• TPSA: 141.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	3.22
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]-N-[(2,4-dimethyl-3-pyridinyl)methyl]-5,5-dimethyl-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]-N-[(2,4-dimethyl-3-pyridinyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 503791) is (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-N-[(2,4-dimethyl-3-pyridinyl)methyl]-5,5-dimethyl-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]-N-[(2,4-dimethyl-3-pyridinyl)methyl]-5,5-dimethyl-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]-N-[(2,4-dimethyl-3-pyridinyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is Cc1ccnc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C.

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]-N-[(2,4-dimethyl-3-pyridinyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The InChIKey is SFNAMQNOKAGOEZ-WGHHUXKWSA-N. The full InChI is InChI=1S/C35H42N4O6S/c1-21-14-15-36-22(2)26(21)18-37-33(43)31-35(3,4)46-20-39(31)34(44)27(40)17-24(16-23-10-6-5-7-11-23)32(42)38-30-25-12-8-9-13-29(25)45-19-28(30)41/h5-15,24,27-28,30-31,40-41H,16-20H2,1-4H3,(H,37,43)(H,38,42)/t24-,27+,28-,30+,31-/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]-N-[(2,4-dimethyl-3-pyridinyl)methyl]-5,5-dimethyl-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]-N-[(2,4-dimethyl-3-pyridinyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 646.81 g/mol, XLogP of 3.22, 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]-N-[(2,4-dimethyl-3-pyridinyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 503791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).