2-[(2R)-1-[(2R,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide

C30H43N5O5S — CID 171433986

About 2-[(2R)-1-[(2R,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide

2-[(2R)-1-[(2R,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide (PubChem CID 171433986) has the molecular formula C30H43N5O5S and a molecular weight of 585.77 g/mol. Its IUPAC name is 2-[(2R)-1-[(2R,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide.

Molecular Properties

• Compound Name: 2-[(2R)-1-[(2R,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide
• PubChem CID: 171433986
• Molecular Formula: C30H43N5O5S
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.30
• IUPAC Name: 2-[(2R)-1-[(2R,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@@H](O)CN2C(=O)[C@H](C(CCCCCC(N)=O)C(N)=O)C(C)(C)C)cc1
• InChI: InChI=1S/C30H43N5O5S/c1-18-26(41-17-34-18)20-12-10-19(11-13-20)15-33-28(39)23-14-21(36)16-35(23)29(40)25(30(2,3)4)22(27(32)38)8-6-5-7-9-24(31)37/h10-13,17,21-23,25,36H,5-9,14-16H2,1-4H3,(H2,31,37)(H2,32,38)(H,33,39)/t21-,22?,23-,25+/m1/s1
• InChIKey: FENRUTBMBZEPGN-IQSHEIPESA-N
• XLogP: 2.90
• TPSA: 168.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.77
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(2R,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide?

The IUPAC name of 2-[(2R)-1-[(2R,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide (CID 171433986) is 2-[(2R)-1-[(2R,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide.

What is the SMILES notation for 2-[(2R)-1-[(2R,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide?

The canonical SMILES for 2-[(2R)-1-[(2R,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide is Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@@H](O)CN2C(=O)[C@H](C(CCCCCC(N)=O)C(N)=O)C(C)(C)C)cc1.

What is the InChIKey of 2-[(2R)-1-[(2R,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide?

The InChIKey is FENRUTBMBZEPGN-IQSHEIPESA-N. The full InChI is InChI=1S/C30H43N5O5S/c1-18-26(41-17-34-18)20-12-10-19(11-13-20)15-33-28(39)23-14-21(36)16-35(23)29(40)25(30(2,3)4)22(27(32)38)8-6-5-7-9-24(31)37/h10-13,17,21-23,25,36H,5-9,14-16H2,1-4H3,(H2,31,37)(H2,32,38)(H,33,39)/t21-,22?,23-,25+/m1/s1.

What are the key properties of 2-[(2R)-1-[(2R,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide?

2-[(2R)-1-[(2R,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide has a molecular weight of 585.77 g/mol, XLogP of 2.90, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-[(2R,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide is sourced from PubChem (CID 171433986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).