tert-butyl (2S)-2-[N-[1-[[N-ethyl-C-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonimidoyl]-methylamino]ethyl]-N'-methylcarbamimidoyl]pyrrolidine-1-carboxylate

C26H48N6O4 — CID 129239440

IUPACtert-butyl (2S)-2-[N-[1-[[N-ethyl-C-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonimidoyl]-methylamino]ethyl]-N'-methylcarbamimidoyl]pyrrolidine-1-carboxylate
SMILESCC/N=C(/C1CCCN1C(=O)OC(C)(C)C)N(C)C(C)N/C(=N\C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H48N6O4/c1-11-28-22(20-15-13-17-32(20)24(34)36-26(6,7)8)30(10)18(2)29-21(27-9)19-14-12-16-31(19)23(33)35-25(3,4)5/h18-20H,11-17H2,1-10H3,(H,27,29)/b28-22-/t18?,19-,20?/m0/s1
InChIKeyFUZJRDXBLXBWFM-AIVUYWRGSA-N
MW508.71 g/mol
LogP4.10
Rot. Bonds5

About tert-butyl (2S)-2-[N-[1-[[N-ethyl-C-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonimidoyl]-methylamino]ethyl]-N'-methylcarbamimidoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[N-[1-[[N-ethyl-C-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonimidoyl]-methylamino]ethyl]-N'-methylcarbamimidoyl]pyrrolidine-1-carboxylate (PubChem CID 129239440) has the molecular formula C26H48N6O4 and a molecular weight of 508.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[N-[1-[[N-ethyl-C-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonimidoyl]-methylamino]ethyl]-N'-methylcarbamimidoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[N-[1-[[N-ethyl-C-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonimidoyl]-methylamino]ethyl]-N'-methylcarbamimidoyl]pyrrolidine-1-carboxylate
PubChem CID129239440
Molecular FormulaC26H48N6O4
Molecular Weight508.71 g/mol
Exact Mass508.37
IUPAC Nametert-butyl (2S)-2-[N-[1-[[N-ethyl-C-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonimidoyl]-methylamino]ethyl]-N'-methylcarbamimidoyl]pyrrolidine-1-carboxylate
SMILESCC/N=C(/C1CCCN1C(=O)OC(C)(C)C)N(C)C(C)N/C(=N\C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H48N6O4/c1-11-28-22(20-15-13-17-32(20)24(34)36-26(6,7)8)30(10)18(2)29-21(27-9)19-14-12-16-31(19)23(33)35-25(3,4)5/h18-20H,11-17H2,1-10H3,(H,27,29)/b28-22-/t18?,19-,20?/m0/s1
InChIKeyFUZJRDXBLXBWFM-AIVUYWRGSA-N
XLogP4.10
TPSA99.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.71
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[N-[1-[[N-ethyl-C-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonimidoyl]-methylamino]ethyl]-N'-methylcarbamimidoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[N-[1-[[N-ethyl-C-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonimidoyl]-methylamino]ethyl]-N'-methylcarbamimidoyl]pyrrolidine-1-carboxylate (CID 129239440) is tert-butyl (2S)-2-[N-[1-[[N-ethyl-C-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonimidoyl]-methylamino]ethyl]-N'-methylcarbamimidoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[N-[1-[[N-ethyl-C-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonimidoyl]-methylamino]ethyl]-N'-methylcarbamimidoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[N-[1-[[N-ethyl-C-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonimidoyl]-methylamino]ethyl]-N'-methylcarbamimidoyl]pyrrolidine-1-carboxylate is CC/N=C(/C1CCCN1C(=O)OC(C)(C)C)N(C)C(C)N/C(=N\C)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[N-[1-[[N-ethyl-C-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonimidoyl]-methylamino]ethyl]-N'-methylcarbamimidoyl]pyrrolidine-1-carboxylate?
The InChIKey is FUZJRDXBLXBWFM-AIVUYWRGSA-N. The full InChI is InChI=1S/C26H48N6O4/c1-11-28-22(20-15-13-17-32(20)24(34)36-26(6,7)8)30(10)18(2)29-21(27-9)19-14-12-16-31(19)23(33)35-25(3,4)5/h18-20H,11-17H2,1-10H3,(H,27,29)/b28-22-/t18?,19-,20?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[N-[1-[[N-ethyl-C-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonimidoyl]-methylamino]ethyl]-N'-methylcarbamimidoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[N-[1-[[N-ethyl-C-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonimidoyl]-methylamino]ethyl]-N'-methylcarbamimidoyl]pyrrolidine-1-carboxylate has a molecular weight of 508.71 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[N-[1-[[N-ethyl-C-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonimidoyl]-methylamino]ethyl]-N'-methylcarbamimidoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129239440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).