[3-(dimethylamino)-3-oxopropyl] N-[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

C36H50N6O9S — CID 139579478

About [3-(dimethylamino)-3-oxopropyl] N-[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

[3-(dimethylamino)-3-oxopropyl] N-[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 139579478) has the molecular formula C36H50N6O9S and a molecular weight of 742.90 g/mol. Its IUPAC name is [3-(dimethylamino)-3-oxopropyl] N-[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: [3-(dimethylamino)-3-oxopropyl] N-[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: 139579478
• Molecular Formula: C36H50N6O9S
• Molecular Weight: 742.90 g/mol
• Exact Mass: 742.34
• IUPAC Name: [3-(dimethylamino)-3-oxopropyl] N-[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(OCCCCOCCNC(=O)OCCC(=O)N(C)C)no2)C(C)C)cc1
• InChI: InChI=1S/C36H50N6O9S/c1-23(2)32(29-19-30(40-51-29)49-15-7-6-14-48-17-13-37-36(47)50-16-12-31(44)41(4)5)35(46)42-21-27(43)18-28(42)34(45)38-20-25-8-10-26(11-9-25)33-24(3)39-22-52-33/h8-11,19,22-23,27-28,32,43H,6-7,12-18,20-21H2,1-5H3,(H,37,47)(H,38,45)/t27-,28+,32?/m1/s1
• InChIKey: ZVOYMGODESQJMS-OMUWIBBISA-N
• XLogP: 3.50
• TPSA: 185.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.90
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-3-oxopropyl] N-[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 [3-(dimethylamino)-3-oxopropyl] N-[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 139579478) is [3-(dimethylamino)-3-oxopropyl] N-[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 [3-(dimethylamino)-3-oxopropyl] N-[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 [3-(dimethylamino)-3-oxopropyl] N-[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(OCCCCOCCNC(=O)OCCC(=O)N(C)C)no2)C(C)C)cc1.

What is the InChIKey of [3-(dimethylamino)-3-oxopropyl] N-[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 ZVOYMGODESQJMS-OMUWIBBISA-N. The full InChI is InChI=1S/C36H50N6O9S/c1-23(2)32(29-19-30(40-51-29)49-15-7-6-14-48-17-13-37-36(47)50-16-12-31(44)41(4)5)35(46)42-21-27(43)18-28(42)34(45)38-20-25-8-10-26(11-9-25)33-24(3)39-22-52-33/h8-11,19,22-23,27-28,32,43H,6-7,12-18,20-21H2,1-5H3,(H,37,47)(H,38,45)/t27-,28+,32?/m1/s1.

What are the key properties of [3-(dimethylamino)-3-oxopropyl] N-[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?

[3-(dimethylamino)-3-oxopropyl] N-[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 742.90 g/mol, XLogP of 3.50, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(dimethylamino)-3-oxopropyl] N-[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 139579478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).