2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid

C30H27N3O5S — CID 10370085

IUPAC2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2cccc(N(CCCc3ccccc3)C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C30H27N3O5S/c34-29(35)20-23-15-17-25(18-16-23)39-26-12-6-11-24(21-26)32(19-7-10-22-8-2-1-3-9-22)30(36)31-27-13-4-5-14-28(27)33(37)38/h1-6,8-9,11-18,21H,7,10,19-20H2,(H,31,36)(H,34,35)
InChIKeyNLTOKMLLVFKEKN-UHFFFAOYSA-N
MW541.63 g/mol
LogP7.04
Rot. Bonds11

About 2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid

2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid (PubChem CID 10370085) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
PubChem CID10370085
Molecular FormulaC30H27N3O5S
Molecular Weight541.63 g/mol
Exact Mass541.17
IUPAC Name2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2cccc(N(CCCc3ccccc3)C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C30H27N3O5S/c34-29(35)20-23-15-17-25(18-16-23)39-26-12-6-11-24(21-26)32(19-7-10-22-8-2-1-3-9-22)30(36)31-27-13-4-5-14-28(27)33(37)38/h1-6,8-9,11-18,21H,7,10,19-20H2,(H,31,36)(H,34,35)
InChIKeyNLTOKMLLVFKEKN-UHFFFAOYSA-N
XLogP7.04
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10323532
[4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate
CID 90890174
2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10391439
2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10368241
2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid
CID 91876949
N-(2-nitrophenyl)-2-(4-nitrophenyl)acetamide
CID 3300746
2-(4-aminophenyl)-N-(2-nitrophenyl)acetamide
CID 43708294
2-[4-(4-hydroxy-2-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879777
2-[2-(2-nitroanilino)phenyl]acetic acid
CID 18546327
2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid
CID 104835507
ethyl 2-[4-[3-[[(2-nitrophenyl)-(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate
CID 154197880
2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid
CID 71231546

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid (CID 10370085) is 2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid is O=C(O)Cc1ccc(Sc2cccc(N(CCCc3ccccc3)C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid?
The InChIKey is NLTOKMLLVFKEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S/c34-29(35)20-23-15-17-25(18-16-23)39-26-12-6-11-24(21-26)32(19-7-10-22-8-2-1-3-9-22)30(36)31-27-13-4-5-14-28(27)33(37)38/h1-6,8-9,11-18,21H,7,10,19-20H2,(H,31,36)(H,34,35).
What are the key properties of 2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid?
2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid has a molecular weight of 541.63 g/mol, XLogP of 7.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 10370085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).