(2S)-2-amino-4-[[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]oxycarbonylamino]butanoic acid;hydrochloride

C32H30ClN3O8S — CID 171771681

IUPAC(2S)-2-amino-4-[[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]oxycarbonylamino]butanoic acid;hydrochloride
SMILESCOc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(OC(=O)NCC[C@H](N)C(=O)O)c3ccccc23)cc1.Cl
InChIInChI=1S/C32H29N3O8S.ClH/c1-42-20-11-13-21(14-12-20)44(40,41)35-27-18-25(29-22-7-3-2-6-19(22)10-15-28(29)36)30(24-9-5-4-8-23(24)27)43-32(39)34-17-16-26(33)31(37)38;/h2-15,18,26,35-36H,16-17,33H2,1H3,(H,34,39)(H,37,38);1H/t26-;/m0./s1
InChIKeySVBZJFCMUSVLGX-SNYZSRNZSA-N
MW652.13 g/mol
LogP5.49
Rot. Bonds10

About (2S)-2-amino-4-[[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]oxycarbonylamino]butanoic acid;hydrochloride

(2S)-2-amino-4-[[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]oxycarbonylamino]butanoic acid;hydrochloride (PubChem CID 171771681) has the molecular formula C32H30ClN3O8S and a molecular weight of 652.13 g/mol. Its IUPAC name is (2S)-2-amino-4-[[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]oxycarbonylamino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-[[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]oxycarbonylamino]butanoic acid;hydrochloride
PubChem CID171771681
Molecular FormulaC32H30ClN3O8S
Molecular Weight652.13 g/mol
Exact Mass651.14
IUPAC Name(2S)-2-amino-4-[[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]oxycarbonylamino]butanoic acid;hydrochloride
SMILESCOc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(OC(=O)NCC[C@H](N)C(=O)O)c3ccccc23)cc1.Cl
InChIInChI=1S/C32H29N3O8S.ClH/c1-42-20-11-13-21(14-12-20)44(40,41)35-27-18-25(29-22-7-3-2-6-19(22)10-15-28(29)36)30(24-9-5-4-8-23(24)27)43-32(39)34-17-16-26(33)31(37)38;/h2-15,18,26,35-36H,16-17,33H2,1H3,(H,34,39)(H,37,38);1H/t26-;/m0./s1
InChIKeySVBZJFCMUSVLGX-SNYZSRNZSA-N
XLogP5.49
TPSA177.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.13
LogP ≤ 55.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide;methane
CID 159867718
2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid
CID 170630002
[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]methyl-[3-(methylamino)propyl]carbamic acid;hydrochloride
CID 176887915
N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-4-methoxybenzenesulfonamide
CID 1324609
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
4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
CID 2269846
N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-2-methoxybenzenesulfonamide
CID 58565581
[1-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]naphthalen-2-yl] N-methyl-N-[3-(methylamino)propyl]carbamate
CID 170629988
N-[4-hydroxy-3-(6-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide
CID 90467177
N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide
CID 1073704
(2S)-3-(4-hydroxyphenyl)-2-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]propanoic acid
CID 155531206

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]oxycarbonylamino]butanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-4-[[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]oxycarbonylamino]butanoic acid;hydrochloride (CID 171771681) is (2S)-2-amino-4-[[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]oxycarbonylamino]butanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-[[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]oxycarbonylamino]butanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-[[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]oxycarbonylamino]butanoic acid;hydrochloride is COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(OC(=O)NCC[C@H](N)C(=O)O)c3ccccc23)cc1.Cl.
What is the InChIKey of (2S)-2-amino-4-[[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]oxycarbonylamino]butanoic acid;hydrochloride?
The InChIKey is SVBZJFCMUSVLGX-SNYZSRNZSA-N. The full InChI is InChI=1S/C32H29N3O8S.ClH/c1-42-20-11-13-21(14-12-20)44(40,41)35-27-18-25(29-22-7-3-2-6-19(22)10-15-28(29)36)30(24-9-5-4-8-23(24)27)43-32(39)34-17-16-26(33)31(37)38;/h2-15,18,26,35-36H,16-17,33H2,1H3,(H,34,39)(H,37,38);1H/t26-;/m0./s1.
What are the key properties of (2S)-2-amino-4-[[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]oxycarbonylamino]butanoic acid;hydrochloride?
(2S)-2-amino-4-[[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]oxycarbonylamino]butanoic acid;hydrochloride has a molecular weight of 652.13 g/mol, XLogP of 5.49, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]oxycarbonylamino]butanoic acid;hydrochloride is sourced from PubChem (CID 171771681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).