tert-butyl N-[(2S)-1-[[N-[(E)-2-amino-2-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxyethenyl]-C-propylcarbonimidoyl]amino]-1-oxobutan-2-yl]carbamate

C26H38N4O5 — CID 163617794

IUPACtert-butyl N-[(2S)-1-[[N-[(E)-2-amino-2-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxyethenyl]-C-propylcarbonimidoyl]amino]-1-oxobutan-2-yl]carbamate
SMILESCCC/C(=N\C=C(/N)Oc1ccc(C)c2c1C1(CC1)CO2)NC(=O)[C@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H38N4O5/c1-7-9-20(30-23(31)17(8-2)29-24(32)35-25(4,5)6)28-14-19(27)34-18-11-10-16(3)22-21(18)26(12-13-26)15-33-22/h10-11,14,17H,7-9,12-13,15,27H2,1-6H3,(H,29,32)(H,28,30,31)/b19-14+/t17-/m0/s1
InChIKeyHLLRECDDTMEDTC-WFVLPUPGSA-N
MW486.61 g/mol
LogP4.17
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[N-[(E)-2-amino-2-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxyethenyl]-C-propylcarbonimidoyl]amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[N-[(E)-2-amino-2-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxyethenyl]-C-propylcarbonimidoyl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 163617794) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[N-[(E)-2-amino-2-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxyethenyl]-C-propylcarbonimidoyl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[N-[(E)-2-amino-2-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxyethenyl]-C-propylcarbonimidoyl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID163617794
Molecular FormulaC26H38N4O5
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC Nametert-butyl N-[(2S)-1-[[N-[(E)-2-amino-2-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxyethenyl]-C-propylcarbonimidoyl]amino]-1-oxobutan-2-yl]carbamate
SMILESCCC/C(=N\C=C(/N)Oc1ccc(C)c2c1C1(CC1)CO2)NC(=O)[C@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H38N4O5/c1-7-9-20(30-23(31)17(8-2)29-24(32)35-25(4,5)6)28-14-19(27)34-18-11-10-16(3)22-21(18)26(12-13-26)15-33-22/h10-11,14,17H,7-9,12-13,15,27H2,1-6H3,(H,29,32)(H,28,30,31)/b19-14+/t17-/m0/s1
InChIKeyHLLRECDDTMEDTC-WFVLPUPGSA-N
XLogP4.17
TPSA124.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 N-[(2S)-1-[[N-[(E)-2-amino-2-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxyethenyl]-C-propylcarbonimidoyl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[N-[(E)-2-amino-2-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxyethenyl]-C-propylcarbonimidoyl]amino]-1-oxobutan-2-yl]carbamate (CID 163617794) is tert-butyl N-[(2S)-1-[[N-[(E)-2-amino-2-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxyethenyl]-C-propylcarbonimidoyl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[N-[(E)-2-amino-2-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxyethenyl]-C-propylcarbonimidoyl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[N-[(E)-2-amino-2-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxyethenyl]-C-propylcarbonimidoyl]amino]-1-oxobutan-2-yl]carbamate is CCC/C(=N\C=C(/N)Oc1ccc(C)c2c1C1(CC1)CO2)NC(=O)[C@H](CC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[N-[(E)-2-amino-2-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxyethenyl]-C-propylcarbonimidoyl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is HLLRECDDTMEDTC-WFVLPUPGSA-N. The full InChI is InChI=1S/C26H38N4O5/c1-7-9-20(30-23(31)17(8-2)29-24(32)35-25(4,5)6)28-14-19(27)34-18-11-10-16(3)22-21(18)26(12-13-26)15-33-22/h10-11,14,17H,7-9,12-13,15,27H2,1-6H3,(H,29,32)(H,28,30,31)/b19-14+/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[N-[(E)-2-amino-2-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxyethenyl]-C-propylcarbonimidoyl]amino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[N-[(E)-2-amino-2-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxyethenyl]-C-propylcarbonimidoyl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 486.61 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[N-[(E)-2-amino-2-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxyethenyl]-C-propylcarbonimidoyl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163617794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).