(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperazin-1-ylethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C31H46N6O5S — CID 155292732

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperazin-1-ylethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperazin-1-ylethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155292732) has the molecular formula C31H46N6O5S and a molecular weight of 614.81 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperazin-1-ylethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperazin-1-ylethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155292732
• Molecular Formula: C31H46N6O5S
• Molecular Weight: 614.81 g/mol
• Exact Mass: 614.33
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperazin-1-ylethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCN2CCNCC2)C(C)(C)C)cc1
• InChI: InChI=1S/C31H46N6O5S/c1-21-27(43-20-34-21)23-7-5-22(6-8-23)18-33-29(40)25-17-24(38)19-37(25)30(41)28(31(2,3)4)35-26(39)9-15-42-16-14-36-12-10-32-11-13-36/h5-8,20,24-25,28,32,38H,9-19H2,1-4H3,(H,33,40)(H,35,39)/t24-,25+,28-/m1/s1
• InChIKey: XOPOPMOJKHKACR-CERRFVOPSA-N
• XLogP: 1.54
• TPSA: 136.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.81
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperazin-1-ylethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperazin-1-ylethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155292732) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperazin-1-ylethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperazin-1-ylethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperazin-1-ylethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCN2CCNCC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperazin-1-ylethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is XOPOPMOJKHKACR-CERRFVOPSA-N. The full InChI is InChI=1S/C31H46N6O5S/c1-21-27(43-20-34-21)23-7-5-22(6-8-23)18-33-29(40)25-17-24(38)19-37(25)30(41)28(31(2,3)4)35-26(39)9-15-42-16-14-36-12-10-32-11-13-36/h5-8,20,24-25,28,32,38H,9-19H2,1-4H3,(H,33,40)(H,35,39)/t24-,25+,28-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperazin-1-ylethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperazin-1-ylethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 614.81 g/mol, XLogP of 1.54, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperazin-1-ylethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155292732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).