1-(4-bromophenyl)-4-[[1-carboxy-5-(2-phenoxybutanoylamino)pentyl]-sulfinatoamino]benzene

C28H30BrN2O6S- — CID 57055256

IUPAC1-(4-bromophenyl)-4-[[1-carboxy-5-(2-phenoxybutanoylamino)pentyl]-sulfinatoamino]benzene
SMILESCCC(Oc1ccccc1)C(=O)NCCCCC(C(=O)O)N(c1ccc(-c2ccc(Br)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C28H31BrN2O6S/c1-2-26(37-24-8-4-3-5-9-24)27(32)30-19-7-6-10-25(28(33)34)31(38(35)36)23-17-13-21(14-18-23)20-11-15-22(29)16-12-20/h3-5,8-9,11-18,25-26H,2,6-7,10,19H2,1H3,(H,30,32)(H,33,34)(H,35,36)/p-1
InChIKeyXCOAPLMHGHWYQE-UHFFFAOYSA-M
MW602.53 g/mol
LogP5.31
Rot. Bonds14

About 1-(4-bromophenyl)-4-[[1-carboxy-5-(2-phenoxybutanoylamino)pentyl]-sulfinatoamino]benzene

1-(4-bromophenyl)-4-[[1-carboxy-5-(2-phenoxybutanoylamino)pentyl]-sulfinatoamino]benzene (PubChem CID 57055256) has the molecular formula C28H30BrN2O6S- and a molecular weight of 602.53 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[[1-carboxy-5-(2-phenoxybutanoylamino)pentyl]-sulfinatoamino]benzene.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[[1-carboxy-5-(2-phenoxybutanoylamino)pentyl]-sulfinatoamino]benzene
PubChem CID57055256
Molecular FormulaC28H30BrN2O6S-
Molecular Weight602.53 g/mol
Exact Mass601.10
IUPAC Name1-(4-bromophenyl)-4-[[1-carboxy-5-(2-phenoxybutanoylamino)pentyl]-sulfinatoamino]benzene
SMILESCCC(Oc1ccccc1)C(=O)NCCCCC(C(=O)O)N(c1ccc(-c2ccc(Br)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C28H31BrN2O6S/c1-2-26(37-24-8-4-3-5-9-24)27(32)30-19-7-6-10-25(28(33)34)31(38(35)36)23-17-13-21(14-18-23)20-11-15-22(29)16-12-20/h3-5,8-9,11-18,25-26H,2,6-7,10,19H2,1H3,(H,30,32)(H,33,34)(H,35,36)/p-1
InChIKeyXCOAPLMHGHWYQE-UHFFFAOYSA-M
XLogP5.31
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.53
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[5-[4-(4-bromophenyl)-N-sulfinatoanilino]-5-carboxypentyl]amino]-3-oxopropyl]-4-chlorobenzene
CID 57020624
(2R)-2-phenoxy-N-[4-[[(2S)-2-phenoxybutanoyl]amino]butyl]butanamide
CID 7449151
2-(4-phenylphenoxy)-N-[8-[2-(4-phenylphenoxy)butanoylamino]octyl]butanamide
CID 17233430
2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide
CID 3440313
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308794
(2S)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308795
(2R)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308793
4-(2-phenoxybutanoylamino)butanoic acid
CID 43091993
N-(3-butoxypropyl)-2-phenoxybutanamide
CID 4557068
N-(2-methoxyethyl)-2-phenoxybutanamide
CID 2932914
2-methyl-3-(2-phenoxybutanoylamino)propanoic acid
CID 62676386
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[[1-carboxy-5-(2-phenoxybutanoylamino)pentyl]-sulfinatoamino]benzene?
The IUPAC name of 1-(4-bromophenyl)-4-[[1-carboxy-5-(2-phenoxybutanoylamino)pentyl]-sulfinatoamino]benzene (CID 57055256) is 1-(4-bromophenyl)-4-[[1-carboxy-5-(2-phenoxybutanoylamino)pentyl]-sulfinatoamino]benzene.
What is the SMILES notation for 1-(4-bromophenyl)-4-[[1-carboxy-5-(2-phenoxybutanoylamino)pentyl]-sulfinatoamino]benzene?
The canonical SMILES for 1-(4-bromophenyl)-4-[[1-carboxy-5-(2-phenoxybutanoylamino)pentyl]-sulfinatoamino]benzene is CCC(Oc1ccccc1)C(=O)NCCCCC(C(=O)O)N(c1ccc(-c2ccc(Br)cc2)cc1)S(=O)[O-].
What is the InChIKey of 1-(4-bromophenyl)-4-[[1-carboxy-5-(2-phenoxybutanoylamino)pentyl]-sulfinatoamino]benzene?
The InChIKey is XCOAPLMHGHWYQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H31BrN2O6S/c1-2-26(37-24-8-4-3-5-9-24)27(32)30-19-7-6-10-25(28(33)34)31(38(35)36)23-17-13-21(14-18-23)20-11-15-22(29)16-12-20/h3-5,8-9,11-18,25-26H,2,6-7,10,19H2,1H3,(H,30,32)(H,33,34)(H,35,36)/p-1.
What are the key properties of 1-(4-bromophenyl)-4-[[1-carboxy-5-(2-phenoxybutanoylamino)pentyl]-sulfinatoamino]benzene?
1-(4-bromophenyl)-4-[[1-carboxy-5-(2-phenoxybutanoylamino)pentyl]-sulfinatoamino]benzene has a molecular weight of 602.53 g/mol, XLogP of 5.31, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[[1-carboxy-5-(2-phenoxybutanoylamino)pentyl]-sulfinatoamino]benzene is sourced from PubChem (CID 57055256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).