(2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[2-methyl-5-[(2S)-1-(5-phenylthiophen-2-yl)sulfinylpyrrolidin-2-yl]-1H-triazol-3-yl]propanamide

C27H31N5O4S2 — CID 164530753

IUPAC(2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[2-methyl-5-[(2S)-1-(5-phenylthiophen-2-yl)sulfinylpyrrolidin-2-yl]-1H-triazol-3-yl]propanamide
SMILESCOc1ccc(C[C@@H](C(=O)NO)N2C=C([C@@H]3CCCN3S(=O)c3ccc(-c4ccccc4)s3)NN2C)cc1
InChIInChI=1S/C27H31N5O4S2/c1-30-28-22(18-31(30)24(27(33)29-34)17-19-10-12-21(36-2)13-11-19)23-9-6-16-32(23)38(35)26-15-14-25(37-26)20-7-4-3-5-8-20/h3-5,7-8,10-15,18,23-24,28,34H,6,9,16-17H2,1-2H3,(H,29,33)/t23-,24-,38?/m0/s1
InChIKeyZXRWUHJESCVOGV-QAVFMOBOSA-N
MW553.71 g/mol
LogP3.54
Rot. Bonds9

About (2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[2-methyl-5-[(2S)-1-(5-phenylthiophen-2-yl)sulfinylpyrrolidin-2-yl]-1H-triazol-3-yl]propanamide

(2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[2-methyl-5-[(2S)-1-(5-phenylthiophen-2-yl)sulfinylpyrrolidin-2-yl]-1H-triazol-3-yl]propanamide (PubChem CID 164530753) has the molecular formula C27H31N5O4S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is (2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[2-methyl-5-[(2S)-1-(5-phenylthiophen-2-yl)sulfinylpyrrolidin-2-yl]-1H-triazol-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[2-methyl-5-[(2S)-1-(5-phenylthiophen-2-yl)sulfinylpyrrolidin-2-yl]-1H-triazol-3-yl]propanamide
PubChem CID164530753
Molecular FormulaC27H31N5O4S2
Molecular Weight553.71 g/mol
Exact Mass553.18
IUPAC Name(2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[2-methyl-5-[(2S)-1-(5-phenylthiophen-2-yl)sulfinylpyrrolidin-2-yl]-1H-triazol-3-yl]propanamide
SMILESCOc1ccc(C[C@@H](C(=O)NO)N2C=C([C@@H]3CCCN3S(=O)c3ccc(-c4ccccc4)s3)NN2C)cc1
InChIInChI=1S/C27H31N5O4S2/c1-30-28-22(18-31(30)24(27(33)29-34)17-19-10-12-21(36-2)13-11-19)23-9-6-16-32(23)38(35)26-15-14-25(37-26)20-7-4-3-5-8-20/h3-5,7-8,10-15,18,23-24,28,34H,6,9,16-17H2,1-2H3,(H,29,33)/t23-,24-,38?/m0/s1
InChIKeyZXRWUHJESCVOGV-QAVFMOBOSA-N
XLogP3.54
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[2-methyl-5-[(2S)-1-(5-phenylthiophen-2-yl)sulfinylpyrrolidin-2-yl]-1H-triazol-3-yl]propanamide?
The IUPAC name of (2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[2-methyl-5-[(2S)-1-(5-phenylthiophen-2-yl)sulfinylpyrrolidin-2-yl]-1H-triazol-3-yl]propanamide (CID 164530753) is (2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[2-methyl-5-[(2S)-1-(5-phenylthiophen-2-yl)sulfinylpyrrolidin-2-yl]-1H-triazol-3-yl]propanamide.
What is the SMILES notation for (2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[2-methyl-5-[(2S)-1-(5-phenylthiophen-2-yl)sulfinylpyrrolidin-2-yl]-1H-triazol-3-yl]propanamide?
The canonical SMILES for (2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[2-methyl-5-[(2S)-1-(5-phenylthiophen-2-yl)sulfinylpyrrolidin-2-yl]-1H-triazol-3-yl]propanamide is COc1ccc(C[C@@H](C(=O)NO)N2C=C([C@@H]3CCCN3S(=O)c3ccc(-c4ccccc4)s3)NN2C)cc1.
What is the InChIKey of (2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[2-methyl-5-[(2S)-1-(5-phenylthiophen-2-yl)sulfinylpyrrolidin-2-yl]-1H-triazol-3-yl]propanamide?
The InChIKey is ZXRWUHJESCVOGV-QAVFMOBOSA-N. The full InChI is InChI=1S/C27H31N5O4S2/c1-30-28-22(18-31(30)24(27(33)29-34)17-19-10-12-21(36-2)13-11-19)23-9-6-16-32(23)38(35)26-15-14-25(37-26)20-7-4-3-5-8-20/h3-5,7-8,10-15,18,23-24,28,34H,6,9,16-17H2,1-2H3,(H,29,33)/t23-,24-,38?/m0/s1.
What are the key properties of (2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[2-methyl-5-[(2S)-1-(5-phenylthiophen-2-yl)sulfinylpyrrolidin-2-yl]-1H-triazol-3-yl]propanamide?
(2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[2-methyl-5-[(2S)-1-(5-phenylthiophen-2-yl)sulfinylpyrrolidin-2-yl]-1H-triazol-3-yl]propanamide has a molecular weight of 553.71 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[2-methyl-5-[(2S)-1-(5-phenylthiophen-2-yl)sulfinylpyrrolidin-2-yl]-1H-triazol-3-yl]propanamide is sourced from PubChem (CID 164530753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).