(2R)-2-[(4-methylphenoxy)amino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid;sulfur monoxide

C24H32N6O6S — CID 160747475

IUPAC(2R)-2-[(4-methylphenoxy)amino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid;sulfur monoxide
SMILESCc1ccc(ON[C@H](CNC(=O)c2cc3n(n2)CCN(CCC2CCNCC2)C3=O)C(=O)O)cc1.O=S
InChIInChI=1S/C24H32N6O5.OS/c1-16-2-4-18(5-3-16)35-28-20(24(33)34)15-26-22(31)19-14-21-23(32)29(12-13-30(21)27-19)11-8-17-6-9-25-10-7-17;1-2/h2-5,14,17,20,25,28H,6-13,15H2,1H3,(H,26,31)(H,33,34);/t20-;/m1./s1
InChIKeyRWJJXKCYNCSKPT-VEIFNGETSA-N
MW532.62 g/mol
LogP0.47
Rot. Bonds10

About (2R)-2-[(4-methylphenoxy)amino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid;sulfur monoxide

(2R)-2-[(4-methylphenoxy)amino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid;sulfur monoxide (PubChem CID 160747475) has the molecular formula C24H32N6O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is (2R)-2-[(4-methylphenoxy)amino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid;sulfur monoxide.

Molecular Properties

Compound Name(2R)-2-[(4-methylphenoxy)amino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid;sulfur monoxide
PubChem CID160747475
Molecular FormulaC24H32N6O6S
Molecular Weight532.62 g/mol
Exact Mass532.21
IUPAC Name(2R)-2-[(4-methylphenoxy)amino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid;sulfur monoxide
SMILESCc1ccc(ON[C@H](CNC(=O)c2cc3n(n2)CCN(CCC2CCNCC2)C3=O)C(=O)O)cc1.O=S
InChIInChI=1S/C24H32N6O5.OS/c1-16-2-4-18(5-3-16)35-28-20(24(33)34)15-26-22(31)19-14-21-23(32)29(12-13-30(21)27-19)11-8-17-6-9-25-10-7-17;1-2/h2-5,14,17,20,25,28H,6-13,15H2,1H3,(H,26,31)(H,33,34);/t20-;/m1./s1
InChIKeyRWJJXKCYNCSKPT-VEIFNGETSA-N
XLogP0.47
TPSA154.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 (2R)-2-[(4-methylphenoxy)amino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid;sulfur monoxide?
The IUPAC name of (2R)-2-[(4-methylphenoxy)amino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid;sulfur monoxide (CID 160747475) is (2R)-2-[(4-methylphenoxy)amino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid;sulfur monoxide.
What is the SMILES notation for (2R)-2-[(4-methylphenoxy)amino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid;sulfur monoxide?
The canonical SMILES for (2R)-2-[(4-methylphenoxy)amino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid;sulfur monoxide is Cc1ccc(ON[C@H](CNC(=O)c2cc3n(n2)CCN(CCC2CCNCC2)C3=O)C(=O)O)cc1.O=S.
What is the InChIKey of (2R)-2-[(4-methylphenoxy)amino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid;sulfur monoxide?
The InChIKey is RWJJXKCYNCSKPT-VEIFNGETSA-N. The full InChI is InChI=1S/C24H32N6O5.OS/c1-16-2-4-18(5-3-16)35-28-20(24(33)34)15-26-22(31)19-14-21-23(32)29(12-13-30(21)27-19)11-8-17-6-9-25-10-7-17;1-2/h2-5,14,17,20,25,28H,6-13,15H2,1H3,(H,26,31)(H,33,34);/t20-;/m1./s1.
What are the key properties of (2R)-2-[(4-methylphenoxy)amino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid;sulfur monoxide?
(2R)-2-[(4-methylphenoxy)amino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid;sulfur monoxide has a molecular weight of 532.62 g/mol, XLogP of 0.47, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methylphenoxy)amino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid;sulfur monoxide is sourced from PubChem (CID 160747475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).