(2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide

C22H25N5O4S2 — CID 170208351

IUPAC(2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide
SMILESN/C(=C\N(N)[C@H](Cc1ccc(O)cc1)C(=O)NO)CNS(=O)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C22H25N5O4S2/c23-17(13-25-33(31)21-11-10-20(32-21)16-4-2-1-3-5-16)14-27(24)19(22(29)26-30)12-15-6-8-18(28)9-7-15/h1-11,14,19,25,28,30H,12-13,23-24H2,(H,26,29)/b17-14-/t19-,33?/m1/s1
InChIKeyMUDGNXUTJBNVCJ-YKASHKDPSA-N
MW487.61 g/mol
LogP1.83
Rot. Bonds10

About (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide

(2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide (PubChem CID 170208351) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide
PubChem CID170208351
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Name(2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide
SMILESN/C(=C\N(N)[C@H](Cc1ccc(O)cc1)C(=O)NO)CNS(=O)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C22H25N5O4S2/c23-17(13-25-33(31)21-11-10-20(32-21)16-4-2-1-3-5-16)14-27(24)19(22(29)26-30)12-15-6-8-18(28)9-7-15/h1-11,14,19,25,28,30H,12-13,23-24H2,(H,26,29)/b17-14-/t19-,33?/m1/s1
InChIKeyMUDGNXUTJBNVCJ-YKASHKDPSA-N
XLogP1.83
TPSA153.94 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 51.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

methyl (2S)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfonylamino]prop-1-enyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 170206860
methyl (2S)-2-[amino-[(Z)-2-amino-3-(thiophen-3-ylsulfonylamino)prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 167119225
1-[(2R)-4-(hydroxyamino)-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-5-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole
CID 175485877
N-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]prop-2-enyl]-4-hydroxybenzamide
CID 154647429
2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine
CID 57017821
N-[2-(4-hydroxyphenyl)ethyl]-5-phenylthiophene-2-carboxamide
CID 117089481
4-[4-(3-acetamidophenyl)phenyl]-3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxybutanamide
CID 167210636
N-hydroxy-3-phenyl-2-[(4-phenylphenyl)methylamino]propanamide
CID 20748988
N-[(Z)-2-amino-3-[amino-(1-amino-3-phenylpropan-2-yl)amino]prop-2-enyl]-4-methylbenzamide
CID 154647557
(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane
CID 118519695
(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propanamide
CID 70366423
benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 99658366

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide (CID 170208351) is (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide is N/C(=C\N(N)[C@H](Cc1ccc(O)cc1)C(=O)NO)CNS(=O)c1ccc(-c2ccccc2)s1.
What is the InChIKey of (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide?
The InChIKey is MUDGNXUTJBNVCJ-YKASHKDPSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c23-17(13-25-33(31)21-11-10-20(32-21)16-4-2-1-3-5-16)14-27(24)19(22(29)26-30)12-15-6-8-18(28)9-7-15/h1-11,14,19,25,28,30H,12-13,23-24H2,(H,26,29)/b17-14-/t19-,33?/m1/s1.
What are the key properties of (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide?
(2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide has a molecular weight of 487.61 g/mol, XLogP of 1.83, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 170208351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).