tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-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 59838222

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cc1coc2ccc(O)cc12
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)/t16-,18-,22-/m0/s1
InChIKeyVDJOSLZHOYTUPB-ZJBJCVSYSA-N
MW487.60 g/mol
LogP3.73
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-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-[(2S)-1-[[(2S)-1-[(2S)-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 59838222) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-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-[(2S)-1-[[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID59838222
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cc1coc2ccc(O)cc12
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)/t16-,18-,22-/m0/s1
InChIKeyVDJOSLZHOYTUPB-ZJBJCVSYSA-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-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-[(2S)-1-[[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 59838222) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-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-[(2S)-1-[[(2S)-1-[(2S)-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-[(2S)-1-[[(2S)-1-[(2S)-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(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cc1coc2ccc(O)cc12.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-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-ZJBJCVSYSA-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)/t16-,18-,22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-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-[(2S)-1-[[(2S)-1-[(2S)-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-[(2S)-1-[[(2S)-1-[(2S)-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 59838222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).