tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]pyrrolidine-2-carboxylate

C28H43N3O7S — CID 18597446

About tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]pyrrolidine-2-carboxylate (PubChem CID 18597446) has the molecular formula C28H43N3O7S and a molecular weight of 565.73 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 18597446
• Molecular Formula: C28H43N3O7S
• Molecular Weight: 565.73 g/mol
• Exact Mass: 565.28
• IUPAC Name: tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCSCCNC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H43N3O7S/c1-27(2,3)37-24(33)22-13-10-16-31(22)23(32)21(30-26(35)38-28(4,5)6)14-17-39-18-15-29-25(34)36-19-20-11-8-7-9-12-20/h7-9,11-12,21-22H,10,13-19H2,1-6H3,(H,29,34)(H,30,35)/t21-,22-/m0/s1
• InChIKey: SSJCILIGHQKHKJ-VXKWHMMOSA-N
• XLogP: 4.26
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.73
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]pyrrolidine-2-carboxylate (CID 18597446) is tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N[C@@H](CCSCCNC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]pyrrolidine-2-carboxylate?

The InChIKey is SSJCILIGHQKHKJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H43N3O7S/c1-27(2,3)37-24(33)22-13-10-16-31(22)23(32)21(30-26(35)38-28(4,5)6)14-17-39-18-15-29-25(34)36-19-20-11-8-7-9-12-20/h7-9,11-12,21-22H,10,13-19H2,1-6H3,(H,29,34)(H,30,35)/t21-,22-/m0/s1.

What are the key properties of tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]pyrrolidine-2-carboxylate?

tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 565.73 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 18597446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).