tert-butyl 2-[[(2R)-1-[(2S)-2-[[5-[(E)-N'-hydroxycarbamimidoyl]thiophen-3-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate

C32H39N5O5S — CID 11061078

About tert-butyl 2-[[(2R)-1-[(2S)-2-[[5-[(E)-N'-hydroxycarbamimidoyl]thiophen-3-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate

tert-butyl 2-[[(2R)-1-[(2S)-2-[[5-[(E)-N'-hydroxycarbamimidoyl]thiophen-3-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate (PubChem CID 11061078) has the molecular formula C32H39N5O5S and a molecular weight of 605.76 g/mol. Its IUPAC name is tert-butyl 2-[[(2R)-1-[(2S)-2-[[5-[(E)-N'-hydroxycarbamimidoyl]thiophen-3-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2R)-1-[(2S)-2-[[5-[(E)-N'-hydroxycarbamimidoyl]thiophen-3-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate
• PubChem CID: 11061078
• Molecular Formula: C32H39N5O5S
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.27
• IUPAC Name: tert-butyl 2-[[(2R)-1-[(2S)-2-[[5-[(E)-N'-hydroxycarbamimidoyl]thiophen-3-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(/C(N)=N\O)c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H39N5O5S/c1-32(2,3)42-26(38)19-34-28(27(22-11-6-4-7-12-22)23-13-8-5-9-14-23)31(40)37-16-10-15-24(37)30(39)35-18-21-17-25(43-20-21)29(33)36-41/h4-9,11-14,17,20,24,27-28,34,41H,10,15-16,18-19H2,1-3H3,(H2,33,36)(H,35,39)/t24-,28+/m0/s1
• InChIKey: KIXBSLKJQUVZQS-RBJSKKJNSA-N
• XLogP: 3.58
• TPSA: 146.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R)-1-[(2S)-2-[[5-[(E)-N'-hydroxycarbamimidoyl]thiophen-3-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate?

The IUPAC name of tert-butyl 2-[[(2R)-1-[(2S)-2-[[5-[(E)-N'-hydroxycarbamimidoyl]thiophen-3-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate (CID 11061078) is tert-butyl 2-[[(2R)-1-[(2S)-2-[[5-[(E)-N'-hydroxycarbamimidoyl]thiophen-3-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[(2R)-1-[(2S)-2-[[5-[(E)-N'-hydroxycarbamimidoyl]thiophen-3-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[(2R)-1-[(2S)-2-[[5-[(E)-N'-hydroxycarbamimidoyl]thiophen-3-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate is CC(C)(C)OC(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(/C(N)=N\O)c1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl 2-[[(2R)-1-[(2S)-2-[[5-[(E)-N'-hydroxycarbamimidoyl]thiophen-3-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate?

The InChIKey is KIXBSLKJQUVZQS-RBJSKKJNSA-N. The full InChI is InChI=1S/C32H39N5O5S/c1-32(2,3)42-26(38)19-34-28(27(22-11-6-4-7-12-22)23-13-8-5-9-14-23)31(40)37-16-10-15-24(37)30(39)35-18-21-17-25(43-20-21)29(33)36-41/h4-9,11-14,17,20,24,27-28,34,41H,10,15-16,18-19H2,1-3H3,(H2,33,36)(H,35,39)/t24-,28+/m0/s1.

What are the key properties of tert-butyl 2-[[(2R)-1-[(2S)-2-[[5-[(E)-N'-hydroxycarbamimidoyl]thiophen-3-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate?

tert-butyl 2-[[(2R)-1-[(2S)-2-[[5-[(E)-N'-hydroxycarbamimidoyl]thiophen-3-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate has a molecular weight of 605.76 g/mol, XLogP of 3.58, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2R)-1-[(2S)-2-[[5-[(E)-N'-hydroxycarbamimidoyl]thiophen-3-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate is sourced from PubChem (CID 11061078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).