N-hydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-2-(2-thiophen-2-ylsulfanylethyl)propanediamide

C23H31N3O4S2 — CID 21026565

IUPACN-hydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-2-(2-thiophen-2-ylsulfanylethyl)propanediamide
SMILESCNC(=O)C(Cc1ccccc1)NC(=O)C(CCSc1cccs1)(CC(C)C)C(=O)NO
InChIInChI=1S/C23H31N3O4S2/c1-16(2)15-23(22(29)26-30,11-13-32-19-10-7-12-31-19)21(28)25-18(20(27)24-3)14-17-8-5-4-6-9-17/h4-10,12,16,18,30H,11,13-15H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyQKBBCSLYMZPVMT-UHFFFAOYSA-N
MW477.65 g/mol
LogP3.24
Rot. Bonds12

About N-hydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-2-(2-thiophen-2-ylsulfanylethyl)propanediamide

N-hydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-2-(2-thiophen-2-ylsulfanylethyl)propanediamide (PubChem CID 21026565) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is N-hydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-2-(2-thiophen-2-ylsulfanylethyl)propanediamide.

Molecular Properties

Compound NameN-hydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-2-(2-thiophen-2-ylsulfanylethyl)propanediamide
PubChem CID21026565
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC NameN-hydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-2-(2-thiophen-2-ylsulfanylethyl)propanediamide
SMILESCNC(=O)C(Cc1ccccc1)NC(=O)C(CCSc1cccs1)(CC(C)C)C(=O)NO
InChIInChI=1S/C23H31N3O4S2/c1-16(2)15-23(22(29)26-30,11-13-32-19-10-7-12-31-19)21(28)25-18(20(27)24-3)14-17-8-5-4-6-9-17/h4-10,12,16,18,30H,11,13-15H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyQKBBCSLYMZPVMT-UHFFFAOYSA-N
XLogP3.24
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide
CID 68666781
(2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 59104901
2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
(2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 10250594
2-methylpropyl N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 142588377
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
(2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide
CID 101384725
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)butanediamide
CID 59873538

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-2-(2-thiophen-2-ylsulfanylethyl)propanediamide?
The IUPAC name of N-hydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-2-(2-thiophen-2-ylsulfanylethyl)propanediamide (CID 21026565) is N-hydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-2-(2-thiophen-2-ylsulfanylethyl)propanediamide.
What is the SMILES notation for N-hydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-2-(2-thiophen-2-ylsulfanylethyl)propanediamide?
The canonical SMILES for N-hydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-2-(2-thiophen-2-ylsulfanylethyl)propanediamide is CNC(=O)C(Cc1ccccc1)NC(=O)C(CCSc1cccs1)(CC(C)C)C(=O)NO.
What is the InChIKey of N-hydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-2-(2-thiophen-2-ylsulfanylethyl)propanediamide?
The InChIKey is QKBBCSLYMZPVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c1-16(2)15-23(22(29)26-30,11-13-32-19-10-7-12-31-19)21(28)25-18(20(27)24-3)14-17-8-5-4-6-9-17/h4-10,12,16,18,30H,11,13-15H2,1-3H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of N-hydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-2-(2-thiophen-2-ylsulfanylethyl)propanediamide?
N-hydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-2-(2-thiophen-2-ylsulfanylethyl)propanediamide has a molecular weight of 477.65 g/mol, XLogP of 3.24, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-2-(2-thiophen-2-ylsulfanylethyl)propanediamide is sourced from PubChem (CID 21026565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).