(2S)-2-[(4-chlorobenzoyl)amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pentanediamide

C24H28ClN3O5 — CID 41131346

IUPAC(2S)-2-[(4-chlorobenzoyl)amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pentanediamide
SMILESCCOc1cc2c(cc1CNC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(Cl)cc1)O[C@H](C)C2
InChIInChI=1S/C24H28ClN3O5/c1-3-32-20-11-16-10-14(2)33-21(16)12-17(20)13-27-24(31)19(8-9-22(26)29)28-23(30)15-4-6-18(25)7-5-15/h4-7,11-12,14,19H,3,8-10,13H2,1-2H3,(H2,26,29)(H,27,31)(H,28,30)/t14-,19+/m1/s1
InChIKeyJKIZCXITERRGER-KUHUBIRLSA-N
MW473.96 g/mol
LogP2.74
Rot. Bonds10

About (2S)-2-[(4-chlorobenzoyl)amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pentanediamide

(2S)-2-[(4-chlorobenzoyl)amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pentanediamide (PubChem CID 41131346) has the molecular formula C24H28ClN3O5 and a molecular weight of 473.96 g/mol. Its IUPAC name is (2S)-2-[(4-chlorobenzoyl)amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorobenzoyl)amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pentanediamide
PubChem CID41131346
Molecular FormulaC24H28ClN3O5
Molecular Weight473.96 g/mol
Exact Mass473.17
IUPAC Name(2S)-2-[(4-chlorobenzoyl)amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pentanediamide
SMILESCCOc1cc2c(cc1CNC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(Cl)cc1)O[C@H](C)C2
InChIInChI=1S/C24H28ClN3O5/c1-3-32-20-11-16-10-14(2)33-21(16)12-17(20)13-27-24(31)19(8-9-22(26)29)28-23(30)15-4-6-18(25)7-5-15/h4-7,11-12,14,19H,3,8-10,13H2,1-2H3,(H2,26,29)(H,27,31)(H,28,30)/t14-,19+/m1/s1
InChIKeyJKIZCXITERRGER-KUHUBIRLSA-N
XLogP2.74
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646726
(2R)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646725
N-[(2S)-1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 31736213
(2S)-2-amino-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide
CID 119272698
N-[(2S,3S)-1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 9399232
N-[(2S,3S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 24550167
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(methylamino)propanamide
CID 119692331
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-propan-2-yloxybenzamide
CID 18274536
(E)-3-(4-chlorophenyl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide
CID 7670329
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
CID 8637495
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 59366633
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 39966609

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorobenzoyl)amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pentanediamide?
The IUPAC name of (2S)-2-[(4-chlorobenzoyl)amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pentanediamide (CID 41131346) is (2S)-2-[(4-chlorobenzoyl)amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pentanediamide.
What is the SMILES notation for (2S)-2-[(4-chlorobenzoyl)amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pentanediamide?
The canonical SMILES for (2S)-2-[(4-chlorobenzoyl)amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pentanediamide is CCOc1cc2c(cc1CNC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(Cl)cc1)O[C@H](C)C2.
What is the InChIKey of (2S)-2-[(4-chlorobenzoyl)amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pentanediamide?
The InChIKey is JKIZCXITERRGER-KUHUBIRLSA-N. The full InChI is InChI=1S/C24H28ClN3O5/c1-3-32-20-11-16-10-14(2)33-21(16)12-17(20)13-27-24(31)19(8-9-22(26)29)28-23(30)15-4-6-18(25)7-5-15/h4-7,11-12,14,19H,3,8-10,13H2,1-2H3,(H2,26,29)(H,27,31)(H,28,30)/t14-,19+/m1/s1.
What are the key properties of (2S)-2-[(4-chlorobenzoyl)amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pentanediamide?
(2S)-2-[(4-chlorobenzoyl)amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pentanediamide has a molecular weight of 473.96 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorobenzoyl)amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pentanediamide is sourced from PubChem (CID 41131346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).