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

C29H39N5O4S — CID 146502055

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

tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 146502055) has the molecular formula C29H39N5O4S and a molecular weight of 553.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 146502055
• Molecular Formula: C29H39N5O4S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.27
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1ncsc1-c1ccc(Cc2cnc([C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]2)cc1
• InChI: InChI=1S/C29H39N5O4S/c1-17-23(39-16-31-17)19-10-8-18(9-11-19)12-20-14-30-25(32-20)22-13-21(35)15-34(22)26(36)24(28(2,3)4)33-27(37)38-29(5,6)7/h8-11,14,16,21-22,24,35H,12-13,15H2,1-7H3,(H,30,32)(H,33,37)/t21-,22+,24-/m1/s1
• InChIKey: FLAMNXXAXYMUQH-AOHZBQACSA-N
• XLogP: 5.01
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 146502055) is tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is Cc1ncsc1-c1ccc(Cc2cnc([C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]2)cc1.

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

The InChIKey is FLAMNXXAXYMUQH-AOHZBQACSA-N. The full InChI is InChI=1S/C29H39N5O4S/c1-17-23(39-16-31-17)19-10-8-18(9-11-19)12-20-14-30-25(32-20)22-13-21(35)15-34(22)26(36)24(28(2,3)4)33-27(37)38-29(5,6)7/h8-11,14,16,21-22,24,35H,12-13,15H2,1-7H3,(H,30,32)(H,33,37)/t21-,22+,24-/m1/s1.

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

tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 553.73 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146502055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).