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

C31H55N3O7 — CID 56989088

IUPACtert-butyl (2S)-1-[(2R)-6-amino-2-(5-heptyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCC1CC([C@@](CCCCN)(NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)C(=O)O1
InChIInChI=1S/C31H55N3O7/c1-8-9-10-11-12-16-22-21-23(25(35)39-22)31(18-13-14-19-32,33-28(38)41-30(5,6)7)27(37)34-20-15-17-24(34)26(36)40-29(2,3)4/h22-24H,8-21,32H2,1-7H3,(H,33,38)/t22?,23?,24-,31+/m0/s1
InChIKeyDSCMHXRQBWDDQV-DPCOMJDUSA-N
MW581.80 g/mol
LogP5.00
Rot. Bonds14

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

tert-butyl (2S)-1-[(2R)-6-amino-2-(5-heptyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 56989088) has the molecular formula C31H55N3O7 and a molecular weight of 581.80 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2R)-6-amino-2-(5-heptyl-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-heptyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
PubChem CID56989088
Molecular FormulaC31H55N3O7
Molecular Weight581.80 g/mol
Exact Mass581.40
IUPAC Nametert-butyl (2S)-1-[(2R)-6-amino-2-(5-heptyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCC1CC([C@@](CCCCN)(NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)C(=O)O1
InChIInChI=1S/C31H55N3O7/c1-8-9-10-11-12-16-22-21-23(25(35)39-22)31(18-13-14-19-32,33-28(38)41-30(5,6)7)27(37)34-20-15-17-24(34)26(36)40-29(2,3)4/h22-24H,8-21,32H2,1-7H3,(H,33,38)/t22?,23?,24-,31+/m0/s1
InChIKeyDSCMHXRQBWDDQV-DPCOMJDUSA-N
XLogP5.00
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.80
LogP ≤ 55.00
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

1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate
CID 134945538
Nalpha-(2-oxo-5-pentyl-3-tetrahydrofuranyl)-Nepsilon-t-butoxycarbonyl-L-lysyl-L-proline t-butyl ester
CID 14819188
(2R)-2-(5-butyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
CID 18635449
(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
1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate
CID 56974515
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-cyclohexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 57137675
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 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-20,20-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-14-yl]acetyl]amino]acetate
CID 57846350

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2R)-6-amino-2-(5-heptyl-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-heptyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate (CID 56989088) is tert-butyl (2S)-1-[(2R)-6-amino-2-(5-heptyl-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-heptyl-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-heptyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate is CCCCCCCC1CC([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-heptyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is DSCMHXRQBWDDQV-DPCOMJDUSA-N. The full InChI is InChI=1S/C31H55N3O7/c1-8-9-10-11-12-16-22-21-23(25(35)39-22)31(18-13-14-19-32,33-28(38)41-30(5,6)7)27(37)34-20-15-17-24(34)26(36)40-29(2,3)4/h22-24H,8-21,32H2,1-7H3,(H,33,38)/t22?,23?,24-,31+/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2R)-6-amino-2-(5-heptyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2R)-6-amino-2-(5-heptyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 581.80 g/mol, XLogP of 5.00, 14 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-heptyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 56989088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).