2-[[3-(3-amino-3-oxopropyl)-4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid

C31H31N3O11S2 — CID 155007319

IUPAC2-[[3-(3-amino-3-oxopropyl)-4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(CCC(N)=O)c(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIInChI=1S/C31H31N3O11S2/c1-44-21-8-12-23(13-9-21)46(40,41)33(18-29(36)37)27-17-20(7-16-28(32)35)31(26-6-4-3-5-25(26)27)34(19-30(38)39)47(42,43)24-14-10-22(45-2)11-15-24/h3-6,8-15,17H,7,16,18-19H2,1-2H3,(H2,32,35)(H,36,37)(H,38,39)
InChIKeyPWTZMRSNENLEFH-UHFFFAOYSA-N
MW685.73 g/mol
LogP2.83
Rot. Bonds15

About 2-[[3-(3-amino-3-oxopropyl)-4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid

2-[[3-(3-amino-3-oxopropyl)-4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid (PubChem CID 155007319) has the molecular formula C31H31N3O11S2 and a molecular weight of 685.73 g/mol. Its IUPAC name is 2-[[3-(3-amino-3-oxopropyl)-4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(3-amino-3-oxopropyl)-4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
PubChem CID155007319
Molecular FormulaC31H31N3O11S2
Molecular Weight685.73 g/mol
Exact Mass685.14
IUPAC Name2-[[3-(3-amino-3-oxopropyl)-4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(CCC(N)=O)c(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIInChI=1S/C31H31N3O11S2/c1-44-21-8-12-23(13-9-21)46(40,41)33(18-29(36)37)27-17-20(7-16-28(32)35)31(26-6-4-3-5-25(26)27)34(19-30(38)39)47(42,43)24-14-10-22(45-2)11-15-24/h3-6,8-15,17H,7,16,18-19H2,1-2H3,(H2,32,35)(H,36,37)(H,38,39)
InChIKeyPWTZMRSNENLEFH-UHFFFAOYSA-N
XLogP2.83
TPSA210.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.73
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-amino-3-oxopropyl)-4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[3-(3-amino-3-oxopropyl)-4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid (CID 155007319) is 2-[[3-(3-amino-3-oxopropyl)-4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[3-(3-amino-3-oxopropyl)-4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[3-(3-amino-3-oxopropyl)-4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(CCC(N)=O)c(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[[3-(3-amino-3-oxopropyl)-4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid?
The InChIKey is PWTZMRSNENLEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O11S2/c1-44-21-8-12-23(13-9-21)46(40,41)33(18-29(36)37)27-17-20(7-16-28(32)35)31(26-6-4-3-5-25(26)27)34(19-30(38)39)47(42,43)24-14-10-22(45-2)11-15-24/h3-6,8-15,17H,7,16,18-19H2,1-2H3,(H2,32,35)(H,36,37)(H,38,39).
What are the key properties of 2-[[3-(3-amino-3-oxopropyl)-4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid?
2-[[3-(3-amino-3-oxopropyl)-4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid has a molecular weight of 685.73 g/mol, XLogP of 2.83, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-amino-3-oxopropyl)-4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 155007319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).