tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate

C36H66N4O9 — CID 86743723

IUPACtert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H](CCCCCCCNC(=O)OC(C)(C)C)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C36H66N4O9/c1-11-46-30(42)27(21-15-13-12-14-17-23-37-32(44)48-35(5,6)7)39-26(20-16-18-24-38-33(45)49-36(8,9)10)29(41)40-25-19-22-28(40)31(43)47-34(2,3)4/h26-28,39H,11-25H2,1-10H3,(H,37,44)(H,38,45)/t26-,27-,28-/m0/s1
InChIKeyHQFZTSZMSTXWKE-KCHLEUMXSA-N
MW698.94 g/mol
LogP5.77
Rot. Bonds19

About tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 86743723) has the molecular formula C36H66N4O9 and a molecular weight of 698.94 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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
PubChem CID86743723
Molecular FormulaC36H66N4O9
Molecular Weight698.94 g/mol
Exact Mass698.48
IUPAC Nametert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H](CCCCCCCNC(=O)OC(C)(C)C)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C36H66N4O9/c1-11-46-30(42)27(21-15-13-12-14-17-23-37-32(44)48-35(5,6)7)39-26(20-16-18-24-38-33(45)49-36(8,9)10)29(41)40-25-19-22-28(40)31(43)47-34(2,3)4/h26-28,39H,11-25H2,1-10H3,(H,37,44)(H,38,45)/t26-,27-,28-/m0/s1
InChIKeyHQFZTSZMSTXWKE-KCHLEUMXSA-N
XLogP5.77
TPSA161.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.94
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

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
tert-butyl (2S)-1-[(2S)-2-[[(2S)-11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 14723811
tert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate
CID 10872948
ethyl (2R)-1-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 10426764
tert-butyl (2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylate
CID 81002524
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate
CID 140629551
tert-butyl N-[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamate
CID 131721927
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
tert-butyl (2S)-1-[(2S)-3,3,3-trideuterio-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 162640981
benzyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate;(Z)-but-2-enedioic acid
CID 160974779
1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 58862195
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11441664

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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate (CID 86743723) is tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H](CCCCCCCNC(=O)OC(C)(C)C)N[C@@H](CCCCNC(=O)OC(C)(C)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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is HQFZTSZMSTXWKE-KCHLEUMXSA-N. The full InChI is InChI=1S/C36H66N4O9/c1-11-46-30(42)27(21-15-13-12-14-17-23-37-32(44)48-35(5,6)7)39-26(20-16-18-24-38-33(45)49-36(8,9)10)29(41)40-25-19-22-28(40)31(43)47-34(2,3)4/h26-28,39H,11-25H2,1-10H3,(H,37,44)(H,38,45)/t26-,27-,28-/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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 698.94 g/mol, XLogP of 5.77, 19 rotatable bonds, 3 hydrogen bond donors, and 10 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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 86743723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).