tert-butyl N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethyl]carbamate

C31H47N5O6S — CID 167395578

About tert-butyl N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethyl]carbamate (PubChem CID 167395578) has the molecular formula C31H47N5O6S and a molecular weight of 617.81 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethyl]carbamate
• PubChem CID: 167395578
• Molecular Formula: C31H47N5O6S
• Molecular Weight: 617.81 g/mol
• Exact Mass: 617.32
• IUPAC Name: tert-butyl N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethyl]carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCCOCCNC(=O)OC(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C31H47N5O6S/c1-20-25(43-19-35-20)22-10-8-21(9-11-22)17-34-27(38)24-16-23(37)18-36(24)28(39)26(30(2,3)4)32-12-14-41-15-13-33-29(40)42-31(5,6)7/h8-11,19,23-24,26,32,37H,12-18H2,1-7H3,(H,33,40)(H,34,38)/t23-,24+,26-/m1/s1
• InChIKey: QWGGYTFLAAKAAJ-RMTZWNOUSA-N
• XLogP: 3.24
• TPSA: 142.12 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	617.81
LogP ≤ 5	3.24
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 tert-butyl N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethyl]carbamate (CID 167395578) is tert-butyl N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethyl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCCOCCNC(=O)OC(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethyl]carbamate?

The InChIKey is QWGGYTFLAAKAAJ-RMTZWNOUSA-N. The full InChI is InChI=1S/C31H47N5O6S/c1-20-25(43-19-35-20)22-10-8-21(9-11-22)17-34-27(38)24-16-23(37)18-36(24)28(39)26(30(2,3)4)32-12-14-41-15-13-33-29(40)42-31(5,6)7/h8-11,19,23-24,26,32,37H,12-18H2,1-7H3,(H,33,40)(H,34,38)/t23-,24+,26-/m1/s1.

What are the key properties of tert-butyl N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethyl]carbamate has a molecular weight of 617.81 g/mol, XLogP of 3.24, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 167395578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).