tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate

C26H36N4O4 — CID 155119612

IUPACtert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate
SMILESCC(C)CN(Cc1ccc2occc2c1)C(=O)[C@H](CCc1cncn1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H36N4O4/c1-18(2)15-30(16-19-7-10-23-20(13-19)11-12-33-23)24(31)22(28-25(32)34-26(3,4)5)9-8-21-14-27-17-29(21)6/h7,10-14,17-18,22H,8-9,15-16H2,1-6H3,(H,28,32)/t22-/m0/s1
InChIKeyKXTROQTUIXSKGS-QFIPXVFZSA-N
MW468.60 g/mol
LogP4.68
Rot. Bonds9

About tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate (PubChem CID 155119612) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate
PubChem CID155119612
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Nametert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate
SMILESCC(C)CN(Cc1ccc2occc2c1)C(=O)[C@H](CCc1cncn1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H36N4O4/c1-18(2)15-30(16-19-7-10-23-20(13-19)11-12-33-23)24(31)22(28-25(32)34-26(3,4)5)9-8-21-14-27-17-29(21)6/h7,10-14,17-18,22H,8-9,15-16H2,1-6H3,(H,28,32)/t22-/m0/s1
InChIKeyKXTROQTUIXSKGS-QFIPXVFZSA-N
XLogP4.68
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate (CID 155119612) is tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate is CC(C)CN(Cc1ccc2occc2c1)C(=O)[C@H](CCc1cncn1C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate?
The InChIKey is KXTROQTUIXSKGS-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-18(2)15-30(16-19-7-10-23-20(13-19)11-12-33-23)24(31)22(28-25(32)34-26(3,4)5)9-8-21-14-27-17-29(21)6/h7,10-14,17-18,22H,8-9,15-16H2,1-6H3,(H,28,32)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate has a molecular weight of 468.60 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155119612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).