(2S)-N-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-N-hydroxy-5-methyl-2-(thiophen-2-ylsulfinylmethyl)hexanamide

C24H34N4O5S2 — CID 22885468

IUPAC(2S)-N-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-N-hydroxy-5-methyl-2-(thiophen-2-ylsulfinylmethyl)hexanamide
SMILESCC(C)CC[C@H](CS(=O)c1cccs1)C(=O)N(O)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C
InChIInChI=1S/C24H34N4O5S2/c1-16(2)11-12-17(15-35(33)19-10-8-14-34-19)22(30)28(32)23(31)27-20(24(3,4)5)21(29)26-18-9-6-7-13-25-18/h6-10,13-14,16-17,20,32H,11-12,15H2,1-5H3,(H,27,31)(H,25,26,29)/t17-,20-,35?/m1/s1
InChIKeyWJLLHOWGYGXMNT-RYODODFZSA-N
MW522.69 g/mol
LogP4.28
Rot. Bonds10

About (2S)-N-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-N-hydroxy-5-methyl-2-(thiophen-2-ylsulfinylmethyl)hexanamide

(2S)-N-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-N-hydroxy-5-methyl-2-(thiophen-2-ylsulfinylmethyl)hexanamide (PubChem CID 22885468) has the molecular formula C24H34N4O5S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is (2S)-N-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-N-hydroxy-5-methyl-2-(thiophen-2-ylsulfinylmethyl)hexanamide.

Molecular Properties

Compound Name(2S)-N-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-N-hydroxy-5-methyl-2-(thiophen-2-ylsulfinylmethyl)hexanamide
PubChem CID22885468
Molecular FormulaC24H34N4O5S2
Molecular Weight522.69 g/mol
Exact Mass522.20
IUPAC Name(2S)-N-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-N-hydroxy-5-methyl-2-(thiophen-2-ylsulfinylmethyl)hexanamide
SMILESCC(C)CC[C@H](CS(=O)c1cccs1)C(=O)N(O)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C
InChIInChI=1S/C24H34N4O5S2/c1-16(2)11-12-17(15-35(33)19-10-8-14-34-19)22(30)28(32)23(31)27-20(24(3,4)5)21(29)26-18-9-6-7-13-25-18/h6-10,13-14,16-17,20,32H,11-12,15H2,1-5H3,(H,27,31)(H,25,26,29)/t17-,20-,35?/m1/s1
InChIKeyWJLLHOWGYGXMNT-RYODODFZSA-N
XLogP4.28
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 54.28
H-Bond Donors ≤ 53
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'}

Analyze (2S)-N-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-N-hydroxy-5-methyl-2-(thiophen-2-ylsulfinylmethyl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-N-hydroxy-5-methyl-2-(thiophen-2-ylsulfinylmethyl)hexanamide?
The IUPAC name of (2S)-N-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-N-hydroxy-5-methyl-2-(thiophen-2-ylsulfinylmethyl)hexanamide (CID 22885468) is (2S)-N-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-N-hydroxy-5-methyl-2-(thiophen-2-ylsulfinylmethyl)hexanamide.
What is the SMILES notation for (2S)-N-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-N-hydroxy-5-methyl-2-(thiophen-2-ylsulfinylmethyl)hexanamide?
The canonical SMILES for (2S)-N-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-N-hydroxy-5-methyl-2-(thiophen-2-ylsulfinylmethyl)hexanamide is CC(C)CC[C@H](CS(=O)c1cccs1)C(=O)N(O)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C.
What is the InChIKey of (2S)-N-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-N-hydroxy-5-methyl-2-(thiophen-2-ylsulfinylmethyl)hexanamide?
The InChIKey is WJLLHOWGYGXMNT-RYODODFZSA-N. The full InChI is InChI=1S/C24H34N4O5S2/c1-16(2)11-12-17(15-35(33)19-10-8-14-34-19)22(30)28(32)23(31)27-20(24(3,4)5)21(29)26-18-9-6-7-13-25-18/h6-10,13-14,16-17,20,32H,11-12,15H2,1-5H3,(H,27,31)(H,25,26,29)/t17-,20-,35?/m1/s1.
What are the key properties of (2S)-N-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-N-hydroxy-5-methyl-2-(thiophen-2-ylsulfinylmethyl)hexanamide?
(2S)-N-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-N-hydroxy-5-methyl-2-(thiophen-2-ylsulfinylmethyl)hexanamide has a molecular weight of 522.69 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-N-hydroxy-5-methyl-2-(thiophen-2-ylsulfinylmethyl)hexanamide is sourced from PubChem (CID 22885468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).