2-[[2-amino-3-hydrazinyl-6-(tritylamino)-4-pyridinyl]sulfanyl]-2-phenylacetic acid

C32H29N5O2S — CID 135267203

IUPAC2-[[2-amino-3-hydrazinyl-6-(tritylamino)-4-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESNNc1c(SC(C(=O)O)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N
InChIInChI=1S/C32H29N5O2S/c33-30-28(37-34)26(40-29(31(38)39)22-13-5-1-6-14-22)21-27(35-30)36-32(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-21,29,37H,34H2,(H,38,39)(H3,33,35,36)
InChIKeyCRAIVNRPXIQRRI-UHFFFAOYSA-N
MW547.68 g/mol
LogP6.27
Rot. Bonds10

About 2-[[2-amino-3-hydrazinyl-6-(tritylamino)-4-pyridinyl]sulfanyl]-2-phenylacetic acid

2-[[2-amino-3-hydrazinyl-6-(tritylamino)-4-pyridinyl]sulfanyl]-2-phenylacetic acid (PubChem CID 135267203) has the molecular formula C32H29N5O2S and a molecular weight of 547.68 g/mol. Its IUPAC name is 2-[[2-amino-3-hydrazinyl-6-(tritylamino)-4-pyridinyl]sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[2-amino-3-hydrazinyl-6-(tritylamino)-4-pyridinyl]sulfanyl]-2-phenylacetic acid
PubChem CID135267203
Molecular FormulaC32H29N5O2S
Molecular Weight547.68 g/mol
Exact Mass547.20
IUPAC Name2-[[2-amino-3-hydrazinyl-6-(tritylamino)-4-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESNNc1c(SC(C(=O)O)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N
InChIInChI=1S/C32H29N5O2S/c33-30-28(37-34)26(40-29(31(38)39)22-13-5-1-6-14-22)21-27(35-30)36-32(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-21,29,37H,34H2,(H,38,39)(H3,33,35,36)
InChIKeyCRAIVNRPXIQRRI-UHFFFAOYSA-N
XLogP6.27
TPSA126.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 56.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-hydrazinyl-6-(tritylamino)-4-pyridinyl]sulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[[2-amino-3-hydrazinyl-6-(tritylamino)-4-pyridinyl]sulfanyl]-2-phenylacetic acid (CID 135267203) is 2-[[2-amino-3-hydrazinyl-6-(tritylamino)-4-pyridinyl]sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[[2-amino-3-hydrazinyl-6-(tritylamino)-4-pyridinyl]sulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[[2-amino-3-hydrazinyl-6-(tritylamino)-4-pyridinyl]sulfanyl]-2-phenylacetic acid is NNc1c(SC(C(=O)O)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N.
What is the InChIKey of 2-[[2-amino-3-hydrazinyl-6-(tritylamino)-4-pyridinyl]sulfanyl]-2-phenylacetic acid?
The InChIKey is CRAIVNRPXIQRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2S/c33-30-28(37-34)26(40-29(31(38)39)22-13-5-1-6-14-22)21-27(35-30)36-32(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-21,29,37H,34H2,(H,38,39)(H3,33,35,36).
What are the key properties of 2-[[2-amino-3-hydrazinyl-6-(tritylamino)-4-pyridinyl]sulfanyl]-2-phenylacetic acid?
2-[[2-amino-3-hydrazinyl-6-(tritylamino)-4-pyridinyl]sulfanyl]-2-phenylacetic acid has a molecular weight of 547.68 g/mol, XLogP of 6.27, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-hydrazinyl-6-(tritylamino)-4-pyridinyl]sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 135267203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).