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

C30H51N3O7 — CID 57137675

IUPACtert-butyl (2S)-1-[(2R)-6-amino-2-(5-cyclohexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@](CCCCN)(C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C1CC(C2CCCCC2)OC1=O
InChIInChI=1S/C30H51N3O7/c1-28(2,3)39-25(35)22-15-12-18-33(22)26(36)30(16-10-11-17-31,32-27(37)40-29(4,5)6)21-19-23(38-24(21)34)20-13-8-7-9-14-20/h20-23H,7-19,31H2,1-6H3,(H,32,37)/t21?,22-,23?,30+/m0/s1
InChIKeyVPIRXOKYYNFSHY-RFIRMNTFSA-N
MW565.75 g/mol
LogP4.22
Rot. Bonds9

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

tert-butyl (2S)-1-[(2R)-6-amino-2-(5-cyclohexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 57137675) has the molecular formula C30H51N3O7 and a molecular weight of 565.75 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2R)-6-amino-2-(5-cyclohexyl-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-cyclohexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
PubChem CID57137675
Molecular FormulaC30H51N3O7
Molecular Weight565.75 g/mol
Exact Mass565.37
IUPAC Nametert-butyl (2S)-1-[(2R)-6-amino-2-(5-cyclohexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@](CCCCN)(C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C1CC(C2CCCCC2)OC1=O
InChIInChI=1S/C30H51N3O7/c1-28(2,3)39-25(35)22-15-12-18-33(22)26(36)30(16-10-11-17-31,32-27(37)40-29(4,5)6)21-19-23(38-24(21)34)20-13-8-7-9-14-20/h20-23H,7-19,31H2,1-6H3,(H,32,37)/t21?,22-,23?,30+/m0/s1
InChIKeyVPIRXOKYYNFSHY-RFIRMNTFSA-N
XLogP4.22
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.75
LogP ≤ 54.22
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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Related Compounds

(2R)-2-(5-butyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
CID 18635449
(2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
CID 18635450
(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-heptyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid
CID 18635451
(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-hexyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid
CID 18635452
(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid
CID 18635453
tert-butyl (2S)-1-[(2R)-6-amino-2-(5-heptyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 56989088
tert-butyl (2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-5-pentyloxolan-3-yl)hexanoyl]pyrrolidine-2-carboxylate
CID 57130139
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
tert-butyl (2S)-1-[(2R)-6-amino-2-(5-butyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 57315439
methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
CID 57841928
methyl N-[(2S)-3-methyl-1-oxo-1-[(5S,8S)-2-oxo-8-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate
CID 58536815
tert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58606043

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2R)-6-amino-2-(5-cyclohexyl-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-cyclohexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate (CID 57137675) is tert-butyl (2S)-1-[(2R)-6-amino-2-(5-cyclohexyl-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-cyclohexyl-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-cyclohexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N[C@@](CCCCN)(C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C1CC(C2CCCCC2)OC1=O.
What is the InChIKey of tert-butyl (2S)-1-[(2R)-6-amino-2-(5-cyclohexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is VPIRXOKYYNFSHY-RFIRMNTFSA-N. The full InChI is InChI=1S/C30H51N3O7/c1-28(2,3)39-25(35)22-15-12-18-33(22)26(36)30(16-10-11-17-31,32-27(37)40-29(4,5)6)21-19-23(38-24(21)34)20-13-8-7-9-14-20/h20-23H,7-19,31H2,1-6H3,(H,32,37)/t21?,22-,23?,30+/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2R)-6-amino-2-(5-cyclohexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2R)-6-amino-2-(5-cyclohexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 565.75 g/mol, XLogP of 4.22, 9 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-cyclohexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 57137675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).