tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate

C33H45N3O7 — CID 22852827

About tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate (PubChem CID 22852827) has the molecular formula C33H45N3O7 and a molecular weight of 595.74 g/mol. Its IUPAC name is tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 22852827
• Molecular Formula: C33H45N3O7
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.33
• IUPAC Name: tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)C(CCCNC(=O)OCc1ccccc1)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C33H45N3O7/c1-33(2,3)43-30(38)28-19-12-22-36(28)29(37)27(17-10-20-34-31(39)41-23-25-13-6-4-7-14-25)18-11-21-35-32(40)42-24-26-15-8-5-9-16-26/h4-9,13-16,27-28H,10-12,17-24H2,1-3H3,(H,34,39)(H,35,40)/t28-/m0/s1
• InChIKey: BCQXQVYGLLCQLD-NDEPHWFRSA-N
• XLogP: 5.35
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate (CID 22852827) is tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)C(CCCNC(=O)OCc1ccccc1)CCCNC(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate?

The InChIKey is BCQXQVYGLLCQLD-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H45N3O7/c1-33(2,3)43-30(38)28-19-12-22-36(28)29(37)27(17-10-20-34-31(39)41-23-25-13-6-4-7-14-25)18-11-21-35-32(40)42-24-26-15-8-5-9-16-26/h4-9,13-16,27-28H,10-12,17-24H2,1-3H3,(H,34,39)(H,35,40)/t28-/m0/s1.

What are the key properties of tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate?

tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 595.74 g/mol, XLogP of 5.35, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 22852827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).