(2S)-2-amino-N-[4-(2-cyanophenyl)phenyl]-3-(3-methanehydrazonoylphenyl)-N-propylsulfonylpropanamide

C26H27N5O3S — CID 139965552

IUPAC(2S)-2-amino-N-[4-(2-cyanophenyl)phenyl]-3-(3-methanehydrazonoylphenyl)-N-propylsulfonylpropanamide
SMILESCCCS(=O)(=O)N(C(=O)[C@@H](N)Cc1cccc(C=NN)c1)c1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C26H27N5O3S/c1-2-14-35(33,34)31(26(32)25(28)16-19-6-5-7-20(15-19)18-30-29)23-12-10-21(11-13-23)24-9-4-3-8-22(24)17-27/h3-13,15,18,25H,2,14,16,28-29H2,1H3/t25-/m0/s1
InChIKeyRIQHQTMHRVYHAR-VWLOTQADSA-N
MW489.60 g/mol
LogP3.16
Rot. Bonds9

About (2S)-2-amino-N-[4-(2-cyanophenyl)phenyl]-3-(3-methanehydrazonoylphenyl)-N-propylsulfonylpropanamide

(2S)-2-amino-N-[4-(2-cyanophenyl)phenyl]-3-(3-methanehydrazonoylphenyl)-N-propylsulfonylpropanamide (PubChem CID 139965552) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(2-cyanophenyl)phenyl]-3-(3-methanehydrazonoylphenyl)-N-propylsulfonylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(2-cyanophenyl)phenyl]-3-(3-methanehydrazonoylphenyl)-N-propylsulfonylpropanamide
PubChem CID139965552
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name(2S)-2-amino-N-[4-(2-cyanophenyl)phenyl]-3-(3-methanehydrazonoylphenyl)-N-propylsulfonylpropanamide
SMILESCCCS(=O)(=O)N(C(=O)[C@@H](N)Cc1cccc(C=NN)c1)c1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C26H27N5O3S/c1-2-14-35(33,34)31(26(32)25(28)16-19-6-5-7-20(15-19)18-30-29)23-12-10-21(11-13-23)24-9-4-3-8-22(24)17-27/h3-13,15,18,25H,2,14,16,28-29H2,1H3/t25-/m0/s1
InChIKeyRIQHQTMHRVYHAR-VWLOTQADSA-N
XLogP3.16
TPSA142.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-2-amino-N-[4-(2-cyanophenyl)phenyl]-3-(3-methanehydrazonoylphenyl)-N-propylsulfonylpropanamide?
The IUPAC name of (2S)-2-amino-N-[4-(2-cyanophenyl)phenyl]-3-(3-methanehydrazonoylphenyl)-N-propylsulfonylpropanamide (CID 139965552) is (2S)-2-amino-N-[4-(2-cyanophenyl)phenyl]-3-(3-methanehydrazonoylphenyl)-N-propylsulfonylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(2-cyanophenyl)phenyl]-3-(3-methanehydrazonoylphenyl)-N-propylsulfonylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(2-cyanophenyl)phenyl]-3-(3-methanehydrazonoylphenyl)-N-propylsulfonylpropanamide is CCCS(=O)(=O)N(C(=O)[C@@H](N)Cc1cccc(C=NN)c1)c1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-(2-cyanophenyl)phenyl]-3-(3-methanehydrazonoylphenyl)-N-propylsulfonylpropanamide?
The InChIKey is RIQHQTMHRVYHAR-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-2-14-35(33,34)31(26(32)25(28)16-19-6-5-7-20(15-19)18-30-29)23-12-10-21(11-13-23)24-9-4-3-8-22(24)17-27/h3-13,15,18,25H,2,14,16,28-29H2,1H3/t25-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(2-cyanophenyl)phenyl]-3-(3-methanehydrazonoylphenyl)-N-propylsulfonylpropanamide?
(2S)-2-amino-N-[4-(2-cyanophenyl)phenyl]-3-(3-methanehydrazonoylphenyl)-N-propylsulfonylpropanamide has a molecular weight of 489.60 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(2-cyanophenyl)phenyl]-3-(3-methanehydrazonoylphenyl)-N-propylsulfonylpropanamide is sourced from PubChem (CID 139965552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).