tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]amino]propan-2-yl]carbamate

C33H38N6O6S — CID 88967991

About tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]amino]propan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]amino]propan-2-yl]carbamate (PubChem CID 88967991) has the molecular formula C33H38N6O6S and a molecular weight of 646.77 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]amino]propan-2-yl]carbamate
• PubChem CID: 88967991
• Molecular Formula: C33H38N6O6S
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.26
• IUPAC Name: tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]amino]propan-2-yl]carbamate
• SMILES: C#CCOc1ccc([C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)Nc2snnc2-c2ccccc2)cc1
• InChI: InChI=1S/C33H38N6O6S/c1-7-20-44-24-17-15-23(16-18-24)27(34-28(40)21(2)38(6)32(43)45-33(3,4)5)31(42)39-19-11-14-25(39)29(41)35-30-26(36-37-46-30)22-12-9-8-10-13-22/h1,8-10,12-13,15-18,21,25,27H,11,14,19-20H2,2-6H3,(H,34,40)(H,35,41)/t21-,25-,27-/m0/s1
• InChIKey: WBWOXCYRKVGJTR-NOOLENRPSA-N
• XLogP: 4.26
• TPSA: 143.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]amino]propan-2-yl]carbamate (CID 88967991) is tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]amino]propan-2-yl]carbamate is C#CCOc1ccc([C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)Nc2snnc2-c2ccccc2)cc1.

What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]amino]propan-2-yl]carbamate?

The InChIKey is WBWOXCYRKVGJTR-NOOLENRPSA-N. The full InChI is InChI=1S/C33H38N6O6S/c1-7-20-44-24-17-15-23(16-18-24)27(34-28(40)21(2)38(6)32(43)45-33(3,4)5)31(42)39-19-11-14-25(39)29(41)35-30-26(36-37-46-30)22-12-9-8-10-13-22/h1,8-10,12-13,15-18,21,25,27H,11,14,19-20H2,2-6H3,(H,34,40)(H,35,41)/t21-,25-,27-/m0/s1.

What are the key properties of tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]amino]propan-2-yl]carbamate?

tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]amino]propan-2-yl]carbamate has a molecular weight of 646.77 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 88967991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).