tert-butyl (2R)-2-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C26H38N4O7S — CID 11284268

About tert-butyl (2R)-2-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 11284268) has the molecular formula C26H38N4O7S and a molecular weight of 550.68 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 11284268
• Molecular Formula: C26H38N4O7S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.25
• IUPAC Name: tert-butyl (2R)-2-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H38N4O7S/c1-17(31)27-16-38-15-20(24(34)36-5)29-22(32)19(14-18-10-7-6-8-11-18)28-23(33)21-12-9-13-30(21)25(35)37-26(2,3)4/h6-8,10-11,19-21H,9,12-16H2,1-5H3,(H,27,31)(H,28,33)(H,29,32)/t19-,20-,21+/m0/s1
• InChIKey: JKYUXGOGHQMKCH-PCCBWWKXSA-N
• XLogP: 1.60
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 11284268) is tert-butyl (2R)-2-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-2-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is JKYUXGOGHQMKCH-PCCBWWKXSA-N. The full InChI is InChI=1S/C26H38N4O7S/c1-17(31)27-16-38-15-20(24(34)36-5)29-22(32)19(14-18-10-7-6-8-11-18)28-23(33)21-12-9-13-30(21)25(35)37-26(2,3)4/h6-8,10-11,19-21H,9,12-16H2,1-5H3,(H,27,31)(H,28,33)(H,29,32)/t19-,20-,21+/m0/s1.

What are the key properties of tert-butyl (2R)-2-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 550.68 g/mol, XLogP of 1.60, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11284268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).