tert-butyl (3S)-3-[[6-[(3-ethyl-1,3-dihydro-2-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]pentanoate

C25H32N2O5 — CID 153230184

IUPACtert-butyl (3S)-3-[[6-[(3-ethyl-1,3-dihydro-2-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]pentanoate
SMILESCCC1OCc2cccc(Oc3ccc(NC(=O)[C@@H](CC)CC(=O)OC(C)(C)C)cn3)c21
InChIInChI=1S/C25H32N2O5/c1-6-16(13-22(28)32-25(3,4)5)24(29)27-18-11-12-21(26-14-18)31-20-10-8-9-17-15-30-19(7-2)23(17)20/h8-12,14,16,19H,6-7,13,15H2,1-5H3,(H,27,29)/t16-,19?/m0/s1
InChIKeyWPKBGZOKMYEDAU-UCFFOFKASA-N
MW440.54 g/mol
LogP5.55
Rot. Bonds8

About tert-butyl (3S)-3-[[6-[(3-ethyl-1,3-dihydro-2-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]pentanoate

tert-butyl (3S)-3-[[6-[(3-ethyl-1,3-dihydro-2-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]pentanoate (PubChem CID 153230184) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-[(3-ethyl-1,3-dihydro-2-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]pentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-[(3-ethyl-1,3-dihydro-2-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]pentanoate
PubChem CID153230184
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Nametert-butyl (3S)-3-[[6-[(3-ethyl-1,3-dihydro-2-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]pentanoate
SMILESCCC1OCc2cccc(Oc3ccc(NC(=O)[C@@H](CC)CC(=O)OC(C)(C)C)cn3)c21
InChIInChI=1S/C25H32N2O5/c1-6-16(13-22(28)32-25(3,4)5)24(29)27-18-11-12-21(26-14-18)31-20-10-8-9-17-15-30-19(7-2)23(17)20/h8-12,14,16,19H,6-7,13,15H2,1-5H3,(H,27,29)/t16-,19?/m0/s1
InChIKeyWPKBGZOKMYEDAU-UCFFOFKASA-N
XLogP5.55
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[[6-[(3-ethyl-1,3-dihydro-2-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-2-methyl-1-[[6-[(3-methyl-3,4-dihydro-2H-chromen-5-yl)oxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
CID 86698444
tert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate
CID 123535881
(2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide
CID 67235654
N-tert-butyl-N-[(2R)-1-oxo-1-[[6-[(3-propan-2-yl-1,2-benzoxazol-4-yl)oxy]-3-pyridinyl]amino]butan-2-yl]carbamate
CID 86698420
tert-butyl N-[(2R)-1-[[6-(4-cyano-3-ethylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
CID 71004465
N-[6-(3-methoxyphenoxy)-3-pyridinyl]-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 131932528
(2R)-2-amino-N-(6-ethoxy-3-pyridinyl)-3,3-dimethylbutanamide
CID 113353541
N-[6-(4-cyano-2-cyclopropylphenoxy)-3-pyridinyl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanamide
CID 163916058
2-amino-3-methyl-N-(6-phenoxy-3-pyridinyl)pentanamide;dihydrochloride
CID 119849169
3-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]butanamide
CID 119888495
2-ethyl-N-[6-[(2-methoxyphenyl)methylamino]-3-pyridinyl]butanamide
CID 113012347
2-amino-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-methylpentanamide
CID 119849108

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-[(3-ethyl-1,3-dihydro-2-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]pentanoate?
The IUPAC name of tert-butyl (3S)-3-[[6-[(3-ethyl-1,3-dihydro-2-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]pentanoate (CID 153230184) is tert-butyl (3S)-3-[[6-[(3-ethyl-1,3-dihydro-2-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]pentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[6-[(3-ethyl-1,3-dihydro-2-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]pentanoate?
The canonical SMILES for tert-butyl (3S)-3-[[6-[(3-ethyl-1,3-dihydro-2-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]pentanoate is CCC1OCc2cccc(Oc3ccc(NC(=O)[C@@H](CC)CC(=O)OC(C)(C)C)cn3)c21.
What is the InChIKey of tert-butyl (3S)-3-[[6-[(3-ethyl-1,3-dihydro-2-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]pentanoate?
The InChIKey is WPKBGZOKMYEDAU-UCFFOFKASA-N. The full InChI is InChI=1S/C25H32N2O5/c1-6-16(13-22(28)32-25(3,4)5)24(29)27-18-11-12-21(26-14-18)31-20-10-8-9-17-15-30-19(7-2)23(17)20/h8-12,14,16,19H,6-7,13,15H2,1-5H3,(H,27,29)/t16-,19?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[6-[(3-ethyl-1,3-dihydro-2-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]pentanoate?
tert-butyl (3S)-3-[[6-[(3-ethyl-1,3-dihydro-2-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]pentanoate has a molecular weight of 440.54 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[6-[(3-ethyl-1,3-dihydro-2-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]pentanoate is sourced from PubChem (CID 153230184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).