2-[4-[[[[2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]amino]-[2-hydroxy-3-(hydroxyamino)-4-phenylbutyl]amino]methyl]phenyl]pyridine

C30H42N6O5S — CID 118983612

IUPAC2-[4-[[[[2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]amino]-[2-hydroxy-3-(hydroxyamino)-4-phenylbutyl]amino]methyl]phenyl]pyridine
SMILESCN(C)S(=O)(=O)NC(C(=O)NN(Cc1ccc(-c2ccccn2)cc1)CC(O)C(Cc1ccccc1)NO)C(C)(C)C
InChIInChI=1S/C30H42N6O5S/c1-30(2,3)28(34-42(40,41)35(4)5)29(38)32-36(21-27(37)26(33-39)19-22-11-7-6-8-12-22)20-23-14-16-24(17-15-23)25-13-9-10-18-31-25/h6-18,26-28,33-34,37,39H,19-21H2,1-5H3,(H,32,38)
InChIKeyWHQHSKQMMMZCSK-UHFFFAOYSA-N
MW598.77 g/mol
LogP2.34
Rot. Bonds14

About 2-[4-[[[[2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]amino]-[2-hydroxy-3-(hydroxyamino)-4-phenylbutyl]amino]methyl]phenyl]pyridine

2-[4-[[[[2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]amino]-[2-hydroxy-3-(hydroxyamino)-4-phenylbutyl]amino]methyl]phenyl]pyridine (PubChem CID 118983612) has the molecular formula C30H42N6O5S and a molecular weight of 598.77 g/mol. Its IUPAC name is 2-[4-[[[[2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]amino]-[2-hydroxy-3-(hydroxyamino)-4-phenylbutyl]amino]methyl]phenyl]pyridine.

Molecular Properties

Compound Name2-[4-[[[[2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]amino]-[2-hydroxy-3-(hydroxyamino)-4-phenylbutyl]amino]methyl]phenyl]pyridine
PubChem CID118983612
Molecular FormulaC30H42N6O5S
Molecular Weight598.77 g/mol
Exact Mass598.29
IUPAC Name2-[4-[[[[2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]amino]-[2-hydroxy-3-(hydroxyamino)-4-phenylbutyl]amino]methyl]phenyl]pyridine
SMILESCN(C)S(=O)(=O)NC(C(=O)NN(Cc1ccc(-c2ccccn2)cc1)CC(O)C(Cc1ccccc1)NO)C(C)(C)C
InChIInChI=1S/C30H42N6O5S/c1-30(2,3)28(34-42(40,41)35(4)5)29(38)32-36(21-27(37)26(33-39)19-22-11-7-6-8-12-22)20-23-14-16-24(17-15-23)25-13-9-10-18-31-25/h6-18,26-28,33-34,37,39H,19-21H2,1-5H3,(H,32,38)
InChIKeyWHQHSKQMMMZCSK-UHFFFAOYSA-N
XLogP2.34
TPSA147.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.77
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[[2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]amino]-[2-hydroxy-3-(hydroxyamino)-4-phenylbutyl]amino]methyl]phenyl]pyridine?
The IUPAC name of 2-[4-[[[[2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]amino]-[2-hydroxy-3-(hydroxyamino)-4-phenylbutyl]amino]methyl]phenyl]pyridine (CID 118983612) is 2-[4-[[[[2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]amino]-[2-hydroxy-3-(hydroxyamino)-4-phenylbutyl]amino]methyl]phenyl]pyridine.
What is the SMILES notation for 2-[4-[[[[2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]amino]-[2-hydroxy-3-(hydroxyamino)-4-phenylbutyl]amino]methyl]phenyl]pyridine?
The canonical SMILES for 2-[4-[[[[2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]amino]-[2-hydroxy-3-(hydroxyamino)-4-phenylbutyl]amino]methyl]phenyl]pyridine is CN(C)S(=O)(=O)NC(C(=O)NN(Cc1ccc(-c2ccccn2)cc1)CC(O)C(Cc1ccccc1)NO)C(C)(C)C.
What is the InChIKey of 2-[4-[[[[2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]amino]-[2-hydroxy-3-(hydroxyamino)-4-phenylbutyl]amino]methyl]phenyl]pyridine?
The InChIKey is WHQHSKQMMMZCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O5S/c1-30(2,3)28(34-42(40,41)35(4)5)29(38)32-36(21-27(37)26(33-39)19-22-11-7-6-8-12-22)20-23-14-16-24(17-15-23)25-13-9-10-18-31-25/h6-18,26-28,33-34,37,39H,19-21H2,1-5H3,(H,32,38).
What are the key properties of 2-[4-[[[[2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]amino]-[2-hydroxy-3-(hydroxyamino)-4-phenylbutyl]amino]methyl]phenyl]pyridine?
2-[4-[[[[2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]amino]-[2-hydroxy-3-(hydroxyamino)-4-phenylbutyl]amino]methyl]phenyl]pyridine has a molecular weight of 598.77 g/mol, XLogP of 2.34, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[[2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]amino]-[2-hydroxy-3-(hydroxyamino)-4-phenylbutyl]amino]methyl]phenyl]pyridine is sourced from PubChem (CID 118983612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).