tert-butyl N-[3-[[4-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]amino]-3-oxopropyl]carbamate

C26H37N3O6 — CID 69368611

IUPACtert-butyl N-[3-[[4-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]amino]-3-oxopropyl]carbamate
SMILESCC(CNC(=O)CCNC(=O)OC(C)(C)C)CC(=O)N1CCCC1Cc1coc2ccc(O)cc12
InChIInChI=1S/C26H37N3O6/c1-17(15-28-23(31)9-10-27-25(33)35-26(2,3)4)12-24(32)29-11-5-6-19(29)13-18-16-34-22-8-7-20(30)14-21(18)22/h7-8,14,16-17,19,30H,5-6,9-13,15H2,1-4H3,(H,27,33)(H,28,31)
InChIKeyNLEDXBNSTUHQRS-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.73
Rot. Bonds9

About tert-butyl N-[3-[[4-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[4-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]amino]-3-oxopropyl]carbamate (PubChem CID 69368611) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]amino]-3-oxopropyl]carbamate
PubChem CID69368611
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Nametert-butyl N-[3-[[4-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]amino]-3-oxopropyl]carbamate
SMILESCC(CNC(=O)CCNC(=O)OC(C)(C)C)CC(=O)N1CCCC1Cc1coc2ccc(O)cc12
InChIInChI=1S/C26H37N3O6/c1-17(15-28-23(31)9-10-27-25(33)35-26(2,3)4)12-24(32)29-11-5-6-19(29)13-18-16-34-22-8-7-20(30)14-21(18)22/h7-8,14,16-17,19,30H,5-6,9-13,15H2,1-4H3,(H,27,33)(H,28,31)
InChIKeyNLEDXBNSTUHQRS-UHFFFAOYSA-N
XLogP3.73
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
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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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 59838290
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
CID 160693547
tert-butyl N-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 127108331
tert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate
CID 99786774
tert-butyl N-[[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]methyl]carbamate
CID 71632364
tert-butyl N-[3-[[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carbonyl]-(2-methylpropyl)amino]-3-oxopropyl]carbamate
CID 67148800
tert-butyl N-[3-[(2S)-2-benzoylpyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 126819441
tert-butyl N-[3-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-3-oxopropyl]carbamate
CID 55603155
tert-butyl N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]carbamate
CID 29360799
tert-butyl N-[3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]carbamate
CID 51948460
tert-butyl N-[3-[[(2R)-2-hydroxypropyl]amino]-3-oxopropyl]carbamate
CID 139351800
tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate
CID 59722487

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]amino]-3-oxopropyl]carbamate (CID 69368611) is tert-butyl N-[3-[[4-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]amino]-3-oxopropyl]carbamate is CC(CNC(=O)CCNC(=O)OC(C)(C)C)CC(=O)N1CCCC1Cc1coc2ccc(O)cc12.
What is the InChIKey of tert-butyl N-[3-[[4-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]amino]-3-oxopropyl]carbamate?
The InChIKey is NLEDXBNSTUHQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-17(15-28-23(31)9-10-27-25(33)35-26(2,3)4)12-24(32)29-11-5-6-19(29)13-18-16-34-22-8-7-20(30)14-21(18)22/h7-8,14,16-17,19,30H,5-6,9-13,15H2,1-4H3,(H,27,33)(H,28,31).
What are the key properties of tert-butyl N-[3-[[4-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[4-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]amino]-3-oxopropyl]carbamate has a molecular weight of 487.60 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 69368611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).