2-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]butoxy]ethyl carbamate

C₃₁H₄₁N₅O₈S — CID 175090588

About 2-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]butoxy]ethyl carbamate

2-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]butoxy]ethyl carbamate (PubChem CID 175090588) has the molecular formula C₃₁H₄₁N₅O₈S and a molecular weight of 643.76 g/mol. Its IUPAC name is 2-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]butoxy]ethyl carbamate.

Molecular Properties

• Compound Name: 2-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]butoxy]ethyl carbamate
• PubChem CID: 175090588
• Molecular Formula: C₃₁H₄₁N₅O₈S
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.27
• IUPAC Name: 2-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]butoxy]ethyl carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCCCOCCOC(N)=O)no2)C(C)C)cc1
• InChI: InChI=1S/C31H41N5O8S/c1-19(2)27(25-15-26(35-44-25)42-11-5-4-10-41-12-13-43-31(32)40)30(39)36-17-23(37)14-24(36)29(38)33-16-21-6-8-22(9-7-21)28-20(3)34-18-45-28/h6-9,15,18-19,23-24,27,37H,4-5,10-14,16-17H2,1-3H3,(H2,32,40)(H,33,38)/t23-,24+,27?/m1/s1
• InChIKey: CCSAUUQPBHHGKT-AVPLEESXSA-N
• XLogP: 3.40
• TPSA: 179.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]butoxy]ethyl carbamate?

The IUPAC name of 2-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]butoxy]ethyl carbamate (CID 175090588) is 2-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]butoxy]ethyl carbamate.

What is the SMILES notation for 2-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]butoxy]ethyl carbamate?

The canonical SMILES for 2-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]butoxy]ethyl carbamate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCCCOCCOC(N)=O)no2)C(C)C)cc1.

What is the InChIKey of 2-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]butoxy]ethyl carbamate?

The InChIKey is CCSAUUQPBHHGKT-AVPLEESXSA-N. The full InChI is InChI=1S/C31H41N5O8S/c1-19(2)27(25-15-26(35-44-25)42-11-5-4-10-41-12-13-43-31(32)40)30(39)36-17-23(37)14-24(36)29(38)33-16-21-6-8-22(9-7-21)28-20(3)34-18-45-28/h6-9,15,18-19,23-24,27,37H,4-5,10-14,16-17H2,1-3H3,(H2,32,40)(H,33,38)/t23-,24+,27?/m1/s1.

What are the key properties of 2-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]butoxy]ethyl carbamate?

2-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]butoxy]ethyl carbamate has a molecular weight of 643.76 g/mol, XLogP of 3.40, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]butoxy]ethyl carbamate is sourced from PubChem (CID 175090588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175090588 — identifiers, structure, computed properties (public domain)

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