tert-butyl (2S)-1-[(2R)-6-amino-2-(5-hexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate

C30H53N3O7 — CID 57163696

IUPACtert-butyl (2S)-1-[(2R)-6-amino-2-(5-hexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCC1CC([C@@](CCCCN)(NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)C(=O)O1
InChIInChI=1S/C30H53N3O7/c1-8-9-10-11-15-21-20-22(24(34)38-21)30(17-12-13-18-31,32-27(37)40-29(5,6)7)26(36)33-19-14-16-23(33)25(35)39-28(2,3)4/h21-23H,8-20,31H2,1-7H3,(H,32,37)/t21?,22?,23-,30+/m0/s1
InChIKeyYRHZDONTZRPSJZ-MMEFCJSUSA-N
MW567.77 g/mol
LogP4.61
Rot. Bonds13

About tert-butyl (2S)-1-[(2R)-6-amino-2-(5-hexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2R)-6-amino-2-(5-hexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 57163696) has the molecular formula C30H53N3O7 and a molecular weight of 567.77 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2R)-6-amino-2-(5-hexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2R)-6-amino-2-(5-hexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
PubChem CID57163696
Molecular FormulaC30H53N3O7
Molecular Weight567.77 g/mol
Exact Mass567.39
IUPAC Nametert-butyl (2S)-1-[(2R)-6-amino-2-(5-hexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCC1CC([C@@](CCCCN)(NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)C(=O)O1
InChIInChI=1S/C30H53N3O7/c1-8-9-10-11-15-21-20-22(24(34)38-21)30(17-12-13-18-31,32-27(37)40-29(5,6)7)26(36)33-19-14-16-23(33)25(35)39-28(2,3)4/h21-23H,8-20,31H2,1-7H3,(H,32,37)/t21?,22?,23-,30+/m0/s1
InChIKeyYRHZDONTZRPSJZ-MMEFCJSUSA-N
XLogP4.61
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.77
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2R)-6-amino-2-(5-hexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2R)-6-amino-2-(5-hexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate (CID 57163696) is tert-butyl (2S)-1-[(2R)-6-amino-2-(5-hexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2R)-6-amino-2-(5-hexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2R)-6-amino-2-(5-hexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate is CCCCCCC1CC([C@@](CCCCN)(NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)C(=O)O1.
What is the InChIKey of tert-butyl (2S)-1-[(2R)-6-amino-2-(5-hexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is YRHZDONTZRPSJZ-MMEFCJSUSA-N. The full InChI is InChI=1S/C30H53N3O7/c1-8-9-10-11-15-21-20-22(24(34)38-21)30(17-12-13-18-31,32-27(37)40-29(5,6)7)26(36)33-19-14-16-23(33)25(35)39-28(2,3)4/h21-23H,8-20,31H2,1-7H3,(H,32,37)/t21?,22?,23-,30+/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2R)-6-amino-2-(5-hexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2R)-6-amino-2-(5-hexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 567.77 g/mol, XLogP of 4.61, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2R)-6-amino-2-(5-hexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 57163696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).