(2S)-2-N-[2-(4-hydroxyphenyl)ethyl]-1-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]cyclopropane-1,2-dicarboxamide

C23H35N3O4 — CID 90047899

IUPAC(2S)-2-N-[2-(4-hydroxyphenyl)ethyl]-1-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]cyclopropane-1,2-dicarboxamide
SMILESCC(C)CNC(=O)[C@H](CC(C)C)NC(=O)C1C[C@@H]1C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C23H35N3O4/c1-14(2)11-20(23(30)25-13-15(3)4)26-22(29)19-12-18(19)21(28)24-10-9-16-5-7-17(27)8-6-16/h5-8,14-15,18-20,27H,9-13H2,1-4H3,(H,24,28)(H,25,30)(H,26,29)/t18-,19?,20-/m0/s1
InChIKeyNCEJYQJELWBVPQ-WMEOFMBSSA-N
MW417.55 g/mol
LogP1.99
Rot. Bonds11

About (2S)-2-N-[2-(4-hydroxyphenyl)ethyl]-1-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]cyclopropane-1,2-dicarboxamide

(2S)-2-N-[2-(4-hydroxyphenyl)ethyl]-1-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]cyclopropane-1,2-dicarboxamide (PubChem CID 90047899) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is (2S)-2-N-[2-(4-hydroxyphenyl)ethyl]-1-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-N-[2-(4-hydroxyphenyl)ethyl]-1-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]cyclopropane-1,2-dicarboxamide
PubChem CID90047899
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name(2S)-2-N-[2-(4-hydroxyphenyl)ethyl]-1-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]cyclopropane-1,2-dicarboxamide
SMILESCC(C)CNC(=O)[C@H](CC(C)C)NC(=O)C1C[C@@H]1C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C23H35N3O4/c1-14(2)11-20(23(30)25-13-15(3)4)26-22(29)19-12-18(19)21(28)24-10-9-16-5-7-17(27)8-6-16/h5-8,14-15,18-20,27H,9-13H2,1-4H3,(H,24,28)(H,25,30)(H,26,29)/t18-,19?,20-/m0/s1
InChIKeyNCEJYQJELWBVPQ-WMEOFMBSSA-N
XLogP1.99
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide
CID 59763547
(3S)-2-N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide
CID 59763595
2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(2-methylpropyl)cyclopropane-1,2-dicarboxamide
CID 109131447
N-[2-(4-hydroxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 47292025
(2S)-N-[(4S)-2,8-dimethyl-5-oxononan-4-yl]-2-[4-(4-hydroxyphenyl)butanoyl]cyclopropane-1-carboxamide
CID 160803909
(2S,3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]oxirane-2,3-dicarboxamide
CID 101428829
N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]cyclohexanecarboxamide
CID 22422546
1-N-butan-2-yl-2-N-[2-(4-sulfamoylphenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109131648
N-[2-(4-hydroxyphenyl)ethyl]-2,3-dimethylbutanamide
CID 20759703
(2R)-2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-phenylphenyl)ethyl]oxirane-2,3-dicarboxamide
CID 163694299
1-N-[2-(4-fluorophenyl)ethyl]-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130460
1-N-(2-phenylethyl)-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130457

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[2-(4-hydroxyphenyl)ethyl]-1-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]cyclopropane-1,2-dicarboxamide?
The IUPAC name of (2S)-2-N-[2-(4-hydroxyphenyl)ethyl]-1-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]cyclopropane-1,2-dicarboxamide (CID 90047899) is (2S)-2-N-[2-(4-hydroxyphenyl)ethyl]-1-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-N-[2-(4-hydroxyphenyl)ethyl]-1-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]cyclopropane-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-N-[2-(4-hydroxyphenyl)ethyl]-1-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]cyclopropane-1,2-dicarboxamide is CC(C)CNC(=O)[C@H](CC(C)C)NC(=O)C1C[C@@H]1C(=O)NCCc1ccc(O)cc1.
What is the InChIKey of (2S)-2-N-[2-(4-hydroxyphenyl)ethyl]-1-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]cyclopropane-1,2-dicarboxamide?
The InChIKey is NCEJYQJELWBVPQ-WMEOFMBSSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-14(2)11-20(23(30)25-13-15(3)4)26-22(29)19-12-18(19)21(28)24-10-9-16-5-7-17(27)8-6-16/h5-8,14-15,18-20,27H,9-13H2,1-4H3,(H,24,28)(H,25,30)(H,26,29)/t18-,19?,20-/m0/s1.
What are the key properties of (2S)-2-N-[2-(4-hydroxyphenyl)ethyl]-1-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]cyclopropane-1,2-dicarboxamide?
(2S)-2-N-[2-(4-hydroxyphenyl)ethyl]-1-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]cyclopropane-1,2-dicarboxamide has a molecular weight of 417.55 g/mol, XLogP of 1.99, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[2-(4-hydroxyphenyl)ethyl]-1-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 90047899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).