2-[[3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-phenylpropanoyl]amino]propanoic acid

C25H27N5O5S — CID 70016999

IUPAC2-[[3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)CC(c1ccccc1)c1cccc(N(N=C(N)N)S(=O)(=O)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C25H27N5O5S/c1-17(24(32)33)28-23(31)16-22(18-9-4-2-5-10-18)19-11-8-12-20(15-19)30(29-25(26)27)36(34,35)21-13-6-3-7-14-21/h2-15,17,22H,16H2,1H3,(H,28,31)(H,32,33)(H4,26,27,29)
InChIKeyNHRYHJIJFDFQHN-UHFFFAOYSA-N
MW509.59 g/mol
LogP2.18
Rot. Bonds10

About 2-[[3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-phenylpropanoyl]amino]propanoic acid

2-[[3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 70016999) has the molecular formula C25H27N5O5S and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-[[3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-phenylpropanoyl]amino]propanoic acid
PubChem CID70016999
Molecular FormulaC25H27N5O5S
Molecular Weight509.59 g/mol
Exact Mass509.17
IUPAC Name2-[[3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)CC(c1ccccc1)c1cccc(N(N=C(N)N)S(=O)(=O)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C25H27N5O5S/c1-17(24(32)33)28-23(31)16-22(18-9-4-2-5-10-18)19-11-8-12-20(15-19)30(29-25(26)27)36(34,35)21-13-6-3-7-14-21/h2-15,17,22H,16H2,1H3,(H,28,31)(H,32,33)(H4,26,27,29)
InChIKeyNHRYHJIJFDFQHN-UHFFFAOYSA-N
XLogP2.18
TPSA168.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid
CID 70188218
3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 70189319
3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,4-dichlorobenzoyl)amino]propanoic acid
CID 70189481
(2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119243865
2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119225111
3,3-diphenyl-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 4793818
(2S)-2-(3-phenylpentanoylamino)propanoic acid
CID 119238309
3-amino-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-3-phenylpropanamide;hydrochloride
CID 119951139
2-(3,3-diphenylpropanoylamino)propanediamide
CID 31062875
(2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
CID 129415123
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 30304078
methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate
CID 43709430

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-phenylpropanoyl]amino]propanoic acid (CID 70016999) is 2-[[3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-phenylpropanoyl]amino]propanoic acid is CC(NC(=O)CC(c1ccccc1)c1cccc(N(N=C(N)N)S(=O)(=O)c2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-[[3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is NHRYHJIJFDFQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5S/c1-17(24(32)33)28-23(31)16-22(18-9-4-2-5-10-18)19-11-8-12-20(15-19)30(29-25(26)27)36(34,35)21-13-6-3-7-14-21/h2-15,17,22H,16H2,1H3,(H,28,31)(H,32,33)(H4,26,27,29).
What are the key properties of 2-[[3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-phenylpropanoyl]amino]propanoic acid?
2-[[3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 509.59 g/mol, XLogP of 2.18, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 70016999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).