tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate

C30H47N3O8 — CID 90826148

About tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate

tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate (PubChem CID 90826148) has the molecular formula C30H47N3O8 and a molecular weight of 577.72 g/mol. Its IUPAC name is tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate
• PubChem CID: 90826148
• Molecular Formula: C30H47N3O8
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.34
• IUPAC Name: tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCCC1CCOC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H47N3O8/c1-29(2,3)40-27(36)32-24(16-10-11-18-31-26(35)39-21-22-13-8-7-9-14-22)25(34)33-19-12-15-23(33)17-20-38-28(37)41-30(4,5)6/h7-9,13-14,23-24H,10-12,15-21H2,1-6H3,(H,31,35)(H,32,36)/t23?,24-/m0/s1
• InChIKey: SNKOTBZHNWEQCO-CGAIIQECSA-N
• XLogP: 5.31
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	5.31
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 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate?

The IUPAC name of tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate (CID 90826148) is tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate.

What is the SMILES notation for tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate?

The canonical SMILES for tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCCC1CCOC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate?

The InChIKey is SNKOTBZHNWEQCO-CGAIIQECSA-N. The full InChI is InChI=1S/C30H47N3O8/c1-29(2,3)40-27(36)32-24(16-10-11-18-31-26(35)39-21-22-13-8-7-9-14-22)25(34)33-19-12-15-23(33)17-20-38-28(37)41-30(4,5)6/h7-9,13-14,23-24H,10-12,15-21H2,1-6H3,(H,31,35)(H,32,36)/t23?,24-/m0/s1.

What are the key properties of tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate?

tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate has a molecular weight of 577.72 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate is sourced from PubChem (CID 90826148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).