tert-butyl N-[1-[[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C26H37N3O6 — CID 67148251

IUPACtert-butyl N-[1-[[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCCC1Cc1coc2ccc(O)cc12)C(C)C
InChIInChI=1S/C26H37N3O6/c1-15(2)22(28-23(31)16(3)27-25(33)35-26(4,5)6)24(32)29-11-7-8-18(29)12-17-14-34-21-10-9-19(30)13-20(17)21/h9-10,13-16,18,22,30H,7-8,11-12H2,1-6H3,(H,27,33)(H,28,31)
InChIKeyVDJOSLZHOYTUPB-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.73
Rot. Bonds7

About tert-butyl N-[1-[[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 67148251) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID67148251
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Nametert-butyl N-[1-[[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCCC1Cc1coc2ccc(O)cc12)C(C)C
InChIInChI=1S/C26H37N3O6/c1-15(2)22(28-23(31)16(3)27-25(33)35-26(4,5)6)24(32)29-11-7-8-18(29)12-17-14-34-21-10-9-19(30)13-20(17)21/h9-10,13-16,18,22,30H,7-8,11-12H2,1-6H3,(H,27,33)(H,28,31)
InChIKeyVDJOSLZHOYTUPB-UHFFFAOYSA-N
XLogP3.73
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

Cyclopropanecarboxylic acid [2-(5-methoxy-benzofuran-3-yl)-ethyl]-amide
CID 10422677
N-[2-(2-Benzyl-5-hydroxy-benzofuran-3-yl)-ethyl]-acetamide
CID 11109646
Pentanoic acid [2-(5-methoxy-benzofuran-3-yl)-ethyl]-amide
CID 10265421
N-[2-(5-prop-2-enoxy-1-benzofuran-3-yl)ethyl]acetamide
CID 44359019
N-[2-(5-ethoxy-1-benzofuran-3-yl)ethyl]acetamide
CID 44359079
N-[2-(5-butoxy-1-benzofuran-3-yl)ethyl]acetamide
CID 44359464
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 118715401
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 118715402
(E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 118715406
(E,4S)-4-[[(2S)-2-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 118715407
4-(7-Methoxy-1-benzofuran-2-yl)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 172433991
[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 58533383

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 67148251) is tert-butyl N-[1-[[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCCC1Cc1coc2ccc(O)cc12)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is VDJOSLZHOYTUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-15(2)22(28-23(31)16(3)27-25(33)35-26(4,5)6)24(32)29-11-7-8-18(29)12-17-14-34-21-10-9-19(30)13-20(17)21/h9-10,13-16,18,22,30H,7-8,11-12H2,1-6H3,(H,27,33)(H,28,31).
What are the key properties of tert-butyl N-[1-[[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 487.60 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67148251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).