2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid

C32H29N3O8S — CID 170630002

IUPAC2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid
SMILESCOc1ccc(S(=O)(=O)N(C(=O)NCCC(N)C(=O)O)c2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1
InChIInChI=1S/C32H29N3O8S/c1-43-20-11-13-21(14-12-20)44(41,42)35(32(40)34-17-16-26(33)31(38)39)27-18-25(30(37)24-9-5-4-8-23(24)27)29-22-7-3-2-6-19(22)10-15-28(29)36/h2-15,18,26,36-37H,16-17,33H2,1H3,(H,34,40)(H,38,39)
InChIKeyXYINWBFMBKRWTE-UHFFFAOYSA-N
MW615.66 g/mol
LogP4.79
Rot. Bonds9

About 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid

2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid (PubChem CID 170630002) has the molecular formula C32H29N3O8S and a molecular weight of 615.66 g/mol. Its IUPAC name is 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid
PubChem CID170630002
Molecular FormulaC32H29N3O8S
Molecular Weight615.66 g/mol
Exact Mass615.17
IUPAC Name2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid
SMILESCOc1ccc(S(=O)(=O)N(C(=O)NCCC(N)C(=O)O)c2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1
InChIInChI=1S/C32H29N3O8S/c1-43-20-11-13-21(14-12-20)44(41,42)35(32(40)34-17-16-26(33)31(38)39)27-18-25(30(37)24-9-5-4-8-23(24)27)29-22-7-3-2-6-19(22)10-15-28(29)36/h2-15,18,26,36-37H,16-17,33H2,1H3,(H,34,40)(H,38,39)
InChIKeyXYINWBFMBKRWTE-UHFFFAOYSA-N
XLogP4.79
TPSA179.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.66
LogP ≤ 54.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-amino-4-[[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]oxycarbonylamino]butanoic acid;hydrochloride
CID 171771681
N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide;methane
CID 159867718
N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-4-methoxybenzenesulfonamide
CID 1324609
N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-2-methoxybenzenesulfonamide
CID 58565581
2-[(1-hydroxynaphthalen-2-yl)-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 174785200
4-acetyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
CID 58565479
N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 58565507
[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]methyl-[3-(methylamino)propyl]carbamic acid;hydrochloride
CID 176887915
1-(1H-benzo[g]indol-3-yl)-6-methoxynaphthalen-2-ol
CID 142739888
[1-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]naphthalen-2-yl] N-methyl-N-[3-(methylamino)propyl]carbamate
CID 170629988
4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
CID 2269846
(NZ)-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 146210091

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid?
The IUPAC name of 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid (CID 170630002) is 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid is COc1ccc(S(=O)(=O)N(C(=O)NCCC(N)C(=O)O)c2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1.
What is the InChIKey of 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid?
The InChIKey is XYINWBFMBKRWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O8S/c1-43-20-11-13-21(14-12-20)44(41,42)35(32(40)34-17-16-26(33)31(38)39)27-18-25(30(37)24-9-5-4-8-23(24)27)29-22-7-3-2-6-19(22)10-15-28(29)36/h2-15,18,26,36-37H,16-17,33H2,1H3,(H,34,40)(H,38,39).
What are the key properties of 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid?
2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid has a molecular weight of 615.66 g/mol, XLogP of 4.79, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 170630002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).