(2R)-N-[4-(diaminomethylideneamino)sulfonylphenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide

C24H26N6O6S2 — CID 10507039

IUPAC(2R)-N-[4-(diaminomethylideneamino)sulfonylphenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1
InChIInChI=1S/C24H26N6O6S2/c1-16-7-11-19(12-8-16)38(35,36)30-24(32)28-21(15-17-5-3-2-4-6-17)22(31)27-18-9-13-20(14-10-18)37(33,34)29-23(25)26/h2-14,21H,15H2,1H3,(H,27,31)(H4,25,26,29)(H2,28,30,32)/t21-/m1/s1
InChIKeyPXRDJJZBMUIVNM-OAQYLSRUSA-N
MW558.64 g/mol
LogP1.20
Rot. Bonds9

About (2R)-N-[4-(diaminomethylideneamino)sulfonylphenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide

(2R)-N-[4-(diaminomethylideneamino)sulfonylphenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide (PubChem CID 10507039) has the molecular formula C24H26N6O6S2 and a molecular weight of 558.64 g/mol. Its IUPAC name is (2R)-N-[4-(diaminomethylideneamino)sulfonylphenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[4-(diaminomethylideneamino)sulfonylphenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
PubChem CID10507039
Molecular FormulaC24H26N6O6S2
Molecular Weight558.64 g/mol
Exact Mass558.14
IUPAC Name(2R)-N-[4-(diaminomethylideneamino)sulfonylphenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1
InChIInChI=1S/C24H26N6O6S2/c1-16-7-11-19(12-8-16)38(35,36)30-24(32)28-21(15-17-5-3-2-4-6-17)22(31)27-18-9-13-20(14-10-18)37(33,34)29-23(25)26/h2-14,21H,15H2,1H3,(H,27,31)(H4,25,26,29)(H2,28,30,32)/t21-/m1/s1
InChIKeyPXRDJJZBMUIVNM-OAQYLSRUSA-N
XLogP1.20
TPSA202.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-N-[4-(diaminomethylideneamino)sulfonylphenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(diaminomethylideneamino)sulfonylphenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-[4-(diaminomethylideneamino)sulfonylphenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide (CID 10507039) is (2R)-N-[4-(diaminomethylideneamino)sulfonylphenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[4-(diaminomethylideneamino)sulfonylphenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[4-(diaminomethylideneamino)sulfonylphenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)NC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1.
What is the InChIKey of (2R)-N-[4-(diaminomethylideneamino)sulfonylphenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide?
The InChIKey is PXRDJJZBMUIVNM-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26N6O6S2/c1-16-7-11-19(12-8-16)38(35,36)30-24(32)28-21(15-17-5-3-2-4-6-17)22(31)27-18-9-13-20(14-10-18)37(33,34)29-23(25)26/h2-14,21H,15H2,1H3,(H,27,31)(H4,25,26,29)(H2,28,30,32)/t21-/m1/s1.
What are the key properties of (2R)-N-[4-(diaminomethylideneamino)sulfonylphenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide?
(2R)-N-[4-(diaminomethylideneamino)sulfonylphenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide has a molecular weight of 558.64 g/mol, XLogP of 1.20, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(diaminomethylideneamino)sulfonylphenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 10507039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).