(4R)-N-[(2R)-1-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide

C26H40N4O2S2 — CID 59084284

About (4R)-N-[(2R)-1-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide

(4R)-N-[(2R)-1-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide (PubChem CID 59084284) has the molecular formula C26H40N4O2S2 and a molecular weight of 504.77 g/mol. Its IUPAC name is (4R)-N-[(2R)-1-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[(2R)-1-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 59084284
• Molecular Formula: C26H40N4O2S2
• Molecular Weight: 504.77 g/mol
• Exact Mass: 504.26
• IUPAC Name: (4R)-N-[(2R)-1-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide
• SMILES: CN(C(=O)[C@H](CSCC1CCCCC1)NC(=O)[C@@H]1CSCN1)C1CCN(Cc2ccccc2)C1
• InChI: InChI=1S/C26H40N4O2S2/c1-29(22-12-13-30(15-22)14-20-8-4-2-5-9-20)26(32)24(28-25(31)23-17-34-19-27-23)18-33-16-21-10-6-3-7-11-21/h2,4-5,8-9,21-24,27H,3,6-7,10-19H2,1H3,(H,28,31)/t22?,23-,24-/m0/s1
• InChIKey: XNXQUFOWWPPXCR-VYCPFJESSA-N
• XLogP: 3.18
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.77
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2R)-1-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-N-[(2R)-1-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide (CID 59084284) is (4R)-N-[(2R)-1-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-N-[(2R)-1-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-N-[(2R)-1-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide is CN(C(=O)[C@H](CSCC1CCCCC1)NC(=O)[C@@H]1CSCN1)C1CCN(Cc2ccccc2)C1.

What is the InChIKey of (4R)-N-[(2R)-1-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is XNXQUFOWWPPXCR-VYCPFJESSA-N. The full InChI is InChI=1S/C26H40N4O2S2/c1-29(22-12-13-30(15-22)14-20-8-4-2-5-9-20)26(32)24(28-25(31)23-17-34-19-27-23)18-33-16-21-10-6-3-7-11-21/h2,4-5,8-9,21-24,27H,3,6-7,10-19H2,1H3,(H,28,31)/t22?,23-,24-/m0/s1.

What are the key properties of (4R)-N-[(2R)-1-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide?

(4R)-N-[(2R)-1-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 504.77 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(2R)-1-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 59084284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).