N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide

C25H28N2O8S — CID 142590145

IUPACN-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)NC1C(O)[C@@H](O)C(CO)O[C@H]1Oc1ccc2ccccc2c1-c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C25H28N2O8S/c1-14(29)26-22-24(31)23(30)20(13-28)35-25(22)34-19-11-10-15-6-3-4-9-18(15)21(19)16-7-5-8-17(12-16)27-36(2,32)33/h3-12,20,22-25,27-28,30-31H,13H2,1-2H3,(H,26,29)/t20?,22?,23-,24?,25+/m0/s1
InChIKeyLASVZPOJIOVVPA-XEKKMMMFSA-N
MW516.57 g/mol
LogP1.20
Rot. Bonds7

About N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide

N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 142590145) has the molecular formula C25H28N2O8S and a molecular weight of 516.57 g/mol. Its IUPAC name is N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide
PubChem CID142590145
Molecular FormulaC25H28N2O8S
Molecular Weight516.57 g/mol
Exact Mass516.16
IUPAC NameN-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)NC1C(O)[C@@H](O)C(CO)O[C@H]1Oc1ccc2ccccc2c1-c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C25H28N2O8S/c1-14(29)26-22-24(31)23(30)20(13-28)35-25(22)34-19-11-10-15-6-3-4-9-18(15)21(19)16-7-5-8-17(12-16)27-36(2,32)33/h3-12,20,22-25,27-28,30-31H,13H2,1-2H3,(H,26,29)/t20?,22?,23-,24?,25+/m0/s1
InChIKeyLASVZPOJIOVVPA-XEKKMMMFSA-N
XLogP1.20
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide (CID 142590145) is N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide is CC(=O)NC1C(O)[C@@H](O)C(CO)O[C@H]1Oc1ccc2ccccc2c1-c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide?
The InChIKey is LASVZPOJIOVVPA-XEKKMMMFSA-N. The full InChI is InChI=1S/C25H28N2O8S/c1-14(29)26-22-24(31)23(30)20(13-28)35-25(22)34-19-11-10-15-6-3-4-9-18(15)21(19)16-7-5-8-17(12-16)27-36(2,32)33/h3-12,20,22-25,27-28,30-31H,13H2,1-2H3,(H,26,29)/t20?,22?,23-,24?,25+/m0/s1.
What are the key properties of N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide?
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 516.57 g/mol, XLogP of 1.20, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 142590145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).