tert-butyl (2S)-2-[[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate

C34H45N5O8S2 — CID 137411792

About tert-butyl (2S)-2-[[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate (PubChem CID 137411792) has the molecular formula C34H45N5O8S2 and a molecular weight of 715.90 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 137411792
• Molecular Formula: C34H45N5O8S2
• Molecular Weight: 715.90 g/mol
• Exact Mass: 715.27
• IUPAC Name: tert-butyl (2S)-2-[[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)OC[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
• InChI: InChI=1S/C34H45N5O8S2/c1-21(2)46-31(41)36-23-13-11-22(12-14-23)29-35-19-27(48-29)26-16-15-24(18-28(26)49(43,44)38-33(3,4)5)37-30(40)45-20-25-10-9-17-39(25)32(42)47-34(6,7)8/h11-16,18-19,21,25,38H,9-10,17,20H2,1-8H3,(H,36,41)(H,37,40)/t25-/m0/s1
• InChIKey: PKPUIZJSUNHIJX-VWLOTQADSA-N
• XLogP: 7.46
• TPSA: 165.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.90
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate (CID 137411792) is tert-butyl (2S)-2-[[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate is CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)OC[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.

What is the InChIKey of tert-butyl (2S)-2-[[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is PKPUIZJSUNHIJX-VWLOTQADSA-N. The full InChI is InChI=1S/C34H45N5O8S2/c1-21(2)46-31(41)36-23-13-11-22(12-14-23)29-35-19-27(48-29)26-16-15-24(18-28(26)49(43,44)38-33(3,4)5)37-30(40)45-20-25-10-9-17-39(25)32(42)47-34(6,7)8/h11-16,18-19,21,25,38H,9-10,17,20H2,1-8H3,(H,36,41)(H,37,40)/t25-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 715.90 g/mol, XLogP of 7.46, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137411792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).