(3S)-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C29H26N2O6 — CID 1150886

IUPAC(3S)-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)[C@@H]2COc3ccccc3O2)c2cccc(O)c2)o1
InChIInChI=1S/C29H26N2O6/c1-19-14-15-25(36-19)27(28(33)30-17-20-8-3-2-4-9-20)31(21-10-7-11-22(32)16-21)29(34)26-18-35-23-12-5-6-13-24(23)37-26/h2-16,26-27,32H,17-18H2,1H3,(H,30,33)/t26-,27+/m0/s1
InChIKeyYPOHITHXLVVHKK-RRPNLBNLSA-N
MW498.54 g/mol
LogP4.52
Rot. Bonds7

About (3S)-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1150886) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is (3S)-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID1150886
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Name(3S)-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)[C@@H]2COc3ccccc3O2)c2cccc(O)c2)o1
InChIInChI=1S/C29H26N2O6/c1-19-14-15-25(36-19)27(28(33)30-17-20-8-3-2-4-9-20)31(21-10-7-11-22(32)16-21)29(34)26-18-35-23-12-5-6-13-24(23)37-26/h2-16,26-27,32H,17-18H2,1H3,(H,30,33)/t26-,27+/m0/s1
InChIKeyYPOHITHXLVVHKK-RRPNLBNLSA-N
XLogP4.52
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1448641
(3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25307091
(3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1150935
(3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174447
(3S)-N-(4-acetylphenyl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174455
(3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1150932
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861669
(3S)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 98097307
4-amino-5-N-[2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177318
N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188472
N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 652853
(3R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174259

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1150886) is (3S)-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)[C@@H]2COc3ccccc3O2)c2cccc(O)c2)o1.
What is the InChIKey of (3S)-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YPOHITHXLVVHKK-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-19-14-15-25(36-19)27(28(33)30-17-20-8-3-2-4-9-20)31(21-10-7-11-22(32)16-21)29(34)26-18-35-23-12-5-6-13-24(23)37-26/h2-16,26-27,32H,17-18H2,1H3,(H,30,33)/t26-,27+/m0/s1.
What are the key properties of (3S)-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 498.54 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1150886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).