tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

C28H51N3O7 — CID 15927691

IUPACtert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H](CCCCCCCNC(=O)OC(C)(C)C)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C28H51N3O7/c1-9-36-24(33)21(16-13-11-10-12-14-18-29-26(35)38-28(6,7)8)30-20(2)23(32)31-19-15-17-22(31)25(34)37-27(3,4)5/h20-22,30H,9-19H2,1-8H3,(H,29,35)/t20-,21-,22-/m0/s1
InChIKeyFSPNBIRSGATWSL-FKBYEOEOSA-N
MW541.73 g/mol
LogP4.09
Rot. Bonds14

About tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 15927691) has the molecular formula C28H51N3O7 and a molecular weight of 541.73 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID15927691
Molecular FormulaC28H51N3O7
Molecular Weight541.73 g/mol
Exact Mass541.37
IUPAC Nametert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H](CCCCCCCNC(=O)OC(C)(C)C)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C28H51N3O7/c1-9-36-24(33)21(16-13-11-10-12-14-18-29-26(35)38-28(6,7)8)30-20(2)23(32)31-19-15-17-22(31)25(34)37-27(3,4)5/h20-22,30H,9-19H2,1-8H3,(H,29,35)/t20-,21-,22-/m0/s1
InChIKeyFSPNBIRSGATWSL-FKBYEOEOSA-N
XLogP4.09
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.73
LogP ≤ 54.09
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)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

ethenyl (2S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 168299873
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methyl (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
CID 52948458
methyl (2S)-1-(2-{[(tert-butoxy)carbonyl]amino}acetyl)pyrrolidine-2-carboxylate
CID 53986628
N-[[(t-Butoxy)-carbonyl]-L-alanyl]-L-proline methyl ester
CID 11012022
Boc-Ala-Pro-OtBu
CID 11279322
tert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 11624558
Methyl (S)-2-((S)-2-((tert-butoxycarbonyl)amino)-3-cyclohexylpropanamido)-3-((S)-2-oxopyrrolidin-3-yl)propanoate
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CID 24953658
(3S,6S,9AS)-Methyl 6-((tert-butoxycarbonyl)amino)-5-oxooctahydro-1H-pyrrolo[1,2-A]azepine-3-carboxylate
CID 134969600
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
tert-butyl carbamate;ethane;ethyl (2R)-5,5-difluoro-2-formamido-12-[(2R)-2-methylpyrrolidin-1-yl]-12-oxododecanoate;methanol
CID 144411775

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 15927691) is tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H](CCCCCCCNC(=O)OC(C)(C)C)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is FSPNBIRSGATWSL-FKBYEOEOSA-N. The full InChI is InChI=1S/C28H51N3O7/c1-9-36-24(33)21(16-13-11-10-12-14-18-29-26(35)38-28(6,7)8)30-20(2)23(32)31-19-15-17-22(31)25(34)37-27(3,4)5/h20-22,30H,9-19H2,1-8H3,(H,29,35)/t20-,21-,22-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 541.73 g/mol, XLogP of 4.09, 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-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15927691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).