(2R)-N'-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-1-oxo-3-phenylpropan-2-yl]-2-[3-(3,4,5-trimethoxyphenyl)propyl]butanediamide

C33H37N3O7 — CID 58668582

IUPAC(2R)-N'-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-1-oxo-3-phenylpropan-2-yl]-2-[3-(3,4,5-trimethoxyphenyl)propyl]butanediamide
SMILESCOc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)c2c[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C33H37N3O7/c1-41-28-17-22(18-29(42-2)32(28)43-3)12-9-13-23(19-30(37)36-40)33(39)35-27(16-21-10-5-4-6-11-21)31(38)25-20-34-26-15-8-7-14-24(25)26/h4-8,10-11,14-15,17-18,20,23,27,34,40H,9,12-13,16,19H2,1-3H3,(H,35,39)(H,36,37)/t23-,27+/m1/s1
InChIKeyUNKQTBXUUNLLHG-KCWPFWIISA-N
MW587.67 g/mol
LogP4.64
Rot. Bonds15

About (2R)-N'-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-1-oxo-3-phenylpropan-2-yl]-2-[3-(3,4,5-trimethoxyphenyl)propyl]butanediamide

(2R)-N'-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-1-oxo-3-phenylpropan-2-yl]-2-[3-(3,4,5-trimethoxyphenyl)propyl]butanediamide (PubChem CID 58668582) has the molecular formula C33H37N3O7 and a molecular weight of 587.67 g/mol. Its IUPAC name is (2R)-N'-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-1-oxo-3-phenylpropan-2-yl]-2-[3-(3,4,5-trimethoxyphenyl)propyl]butanediamide.

Molecular Properties

Compound Name(2R)-N'-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-1-oxo-3-phenylpropan-2-yl]-2-[3-(3,4,5-trimethoxyphenyl)propyl]butanediamide
PubChem CID58668582
Molecular FormulaC33H37N3O7
Molecular Weight587.67 g/mol
Exact Mass587.26
IUPAC Name(2R)-N'-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-1-oxo-3-phenylpropan-2-yl]-2-[3-(3,4,5-trimethoxyphenyl)propyl]butanediamide
SMILESCOc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)c2c[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C33H37N3O7/c1-41-28-17-22(18-29(42-2)32(28)43-3)12-9-13-23(19-30(37)36-40)33(39)35-27(16-21-10-5-4-6-11-21)31(38)25-20-34-26-15-8-7-14-24(25)26/h4-8,10-11,14-15,17-18,20,23,27,34,40H,9,12-13,16,19H2,1-3H3,(H,35,39)(H,36,37)/t23-,27+/m1/s1
InChIKeyUNKQTBXUUNLLHG-KCWPFWIISA-N
XLogP4.64
TPSA138.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.67
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10624005
2-phenyl-N-[4-(3,4,5-trimethoxyphenyl)butan-2-yl]acetamide
CID 23739276
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
(3R)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 93125259
N-[(2S)-4-phenylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 30803663
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 87854880
(2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide
CID 18395283
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262355
(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987730
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013162
methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 10620877
(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic acid
CID 70251658

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-1-oxo-3-phenylpropan-2-yl]-2-[3-(3,4,5-trimethoxyphenyl)propyl]butanediamide?
The IUPAC name of (2R)-N'-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-1-oxo-3-phenylpropan-2-yl]-2-[3-(3,4,5-trimethoxyphenyl)propyl]butanediamide (CID 58668582) is (2R)-N'-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-1-oxo-3-phenylpropan-2-yl]-2-[3-(3,4,5-trimethoxyphenyl)propyl]butanediamide.
What is the SMILES notation for (2R)-N'-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-1-oxo-3-phenylpropan-2-yl]-2-[3-(3,4,5-trimethoxyphenyl)propyl]butanediamide?
The canonical SMILES for (2R)-N'-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-1-oxo-3-phenylpropan-2-yl]-2-[3-(3,4,5-trimethoxyphenyl)propyl]butanediamide is COc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)c2c[nH]c3ccccc23)cc(OC)c1OC.
What is the InChIKey of (2R)-N'-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-1-oxo-3-phenylpropan-2-yl]-2-[3-(3,4,5-trimethoxyphenyl)propyl]butanediamide?
The InChIKey is UNKQTBXUUNLLHG-KCWPFWIISA-N. The full InChI is InChI=1S/C33H37N3O7/c1-41-28-17-22(18-29(42-2)32(28)43-3)12-9-13-23(19-30(37)36-40)33(39)35-27(16-21-10-5-4-6-11-21)31(38)25-20-34-26-15-8-7-14-24(25)26/h4-8,10-11,14-15,17-18,20,23,27,34,40H,9,12-13,16,19H2,1-3H3,(H,35,39)(H,36,37)/t23-,27+/m1/s1.
What are the key properties of (2R)-N'-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-1-oxo-3-phenylpropan-2-yl]-2-[3-(3,4,5-trimethoxyphenyl)propyl]butanediamide?
(2R)-N'-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-1-oxo-3-phenylpropan-2-yl]-2-[3-(3,4,5-trimethoxyphenyl)propyl]butanediamide has a molecular weight of 587.67 g/mol, XLogP of 4.64, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-1-oxo-3-phenylpropan-2-yl]-2-[3-(3,4,5-trimethoxyphenyl)propyl]butanediamide is sourced from PubChem (CID 58668582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).