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

C29H51N3O7 — CID 14819188

IUPACtert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-5-pentyloxolan-3-yl)amino]hexanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCC1CC(N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)C(=O)O1
InChIInChI=1S/C29H51N3O7/c1-8-9-10-14-20-19-22(25(34)37-20)31-21(15-11-12-17-30-27(36)39-29(5,6)7)24(33)32-18-13-16-23(32)26(35)38-28(2,3)4/h20-23,31H,8-19H2,1-7H3,(H,30,36)/t20?,21-,22?,23-/m0/s1
InChIKeyRIHWONUNXYCQOL-ZWDXQAFOSA-N
MW553.74 g/mol
LogP4.24
Rot. Bonds13

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

tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-5-pentyloxolan-3-yl)amino]hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 14819188) has the molecular formula C29H51N3O7 and a molecular weight of 553.74 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-5-pentyloxolan-3-yl)amino]hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-5-pentyloxolan-3-yl)amino]hexanoyl]pyrrolidine-2-carboxylate
PubChem CID14819188
Molecular FormulaC29H51N3O7
Molecular Weight553.74 g/mol
Exact Mass553.37
IUPAC Nametert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-5-pentyloxolan-3-yl)amino]hexanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCC1CC(N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)C(=O)O1
InChIInChI=1S/C29H51N3O7/c1-8-9-10-14-20-19-22(25(34)37-20)31-21(15-11-12-17-30-27(36)39-29(5,6)7)24(33)32-18-13-16-23(32)26(35)38-28(2,3)4/h20-23,31H,8-19H2,1-7H3,(H,30,36)/t20?,21-,22?,23-/m0/s1
InChIKeyRIHWONUNXYCQOL-ZWDXQAFOSA-N
XLogP4.24
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.74
LogP ≤ 54.24
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'}

Analyze tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-5-pentyloxolan-3-yl)amino]hexanoyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate
CID 139563827
trans-Myristic acid 3-tert-butoxycarbonylamino-2-oxo-piperidin-5-yl ester
CID 10813018
(5s,8s,10Ar)-t-butyl 5-(t-butoxycarbonylamino)-2,6-dioxooctahydro-1h-pyrrolo[2,1-d][1,5]oxazocine-8-carboxylate
CID 122214187
Tert-butyl 2-[1-(oxolan-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 42956926
Tert-butyl 1-[2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 13997127
H-Lys(Boc)-Pro-OtBu
CID 14010669
tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 14723809
tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 14723813
N-(2-oxo-5-hexyl-3-tetrahydrofuranyl)-L-alanyl-L-proline
CID 14819161
(2S)-1-[(2S)-2-[(5-ethyl-2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 14819165
(2S)-1-[(2S)-2-[(2-oxo-5-propyloxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 14819167
(2S)-1-[(2S)-2-[(5-butyl-2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 14819169

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-5-pentyloxolan-3-yl)amino]hexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-5-pentyloxolan-3-yl)amino]hexanoyl]pyrrolidine-2-carboxylate (CID 14819188) is tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-5-pentyloxolan-3-yl)amino]hexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-5-pentyloxolan-3-yl)amino]hexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-5-pentyloxolan-3-yl)amino]hexanoyl]pyrrolidine-2-carboxylate is CCCCCC1CC(N[C@@H](CCCCNC(=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-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-5-pentyloxolan-3-yl)amino]hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is RIHWONUNXYCQOL-ZWDXQAFOSA-N. The full InChI is InChI=1S/C29H51N3O7/c1-8-9-10-14-20-19-22(25(34)37-20)31-21(15-11-12-17-30-27(36)39-29(5,6)7)24(33)32-18-13-16-23(32)26(35)38-28(2,3)4/h20-23,31H,8-19H2,1-7H3,(H,30,36)/t20?,21-,22?,23-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-5-pentyloxolan-3-yl)amino]hexanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-5-pentyloxolan-3-yl)amino]hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 553.74 g/mol, XLogP of 4.24, 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-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-5-pentyloxolan-3-yl)amino]hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 14819188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).