N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylsulfanyl]oxan-3-yl]acetamide

C26H33N3O8S — CID 155513321

IUPACN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylsulfanyl]oxan-3-yl]acetamide
SMILESCOc1ccc2c3c(cccc13)C(=O)N(CCCNCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C2=O
InChIInChI=1S/C26H33N3O8S/c1-14(31)28-21-23(33)22(32)19(13-30)37-26(21)38-12-10-27-9-4-11-29-24(34)16-6-3-5-15-18(36-2)8-7-17(20(15)16)25(29)35/h3,5-8,19,21-23,26-27,30,32-33H,4,9-13H2,1-2H3,(H,28,31)/t19-,21-,22-,23-,26+/m1/s1
InChIKeyCRSUKZHNUMRQBT-ILRYNQFESA-N
MW547.63 g/mol
LogP0.10
Rot. Bonds11

About N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylsulfanyl]oxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylsulfanyl]oxan-3-yl]acetamide (PubChem CID 155513321) has the molecular formula C26H33N3O8S and a molecular weight of 547.63 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylsulfanyl]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylsulfanyl]oxan-3-yl]acetamide
PubChem CID155513321
Molecular FormulaC26H33N3O8S
Molecular Weight547.63 g/mol
Exact Mass547.20
IUPAC NameN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylsulfanyl]oxan-3-yl]acetamide
SMILESCOc1ccc2c3c(cccc13)C(=O)N(CCCNCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C2=O
InChIInChI=1S/C26H33N3O8S/c1-14(31)28-21-23(33)22(32)19(13-30)37-26(21)38-12-10-27-9-4-11-29-24(34)16-6-3-5-15-18(36-2)8-7-17(20(15)16)25(29)35/h3,5-8,19,21-23,26-27,30,32-33H,4,9-13H2,1-2H3,(H,28,31)/t19-,21-,22-,23-,26+/m1/s1
InChIKeyCRSUKZHNUMRQBT-ILRYNQFESA-N
XLogP0.10
TPSA157.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylsulfanyl]oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylsulfanyl]oxan-3-yl]acetamide (CID 155513321) is N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylsulfanyl]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylsulfanyl]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylsulfanyl]oxan-3-yl]acetamide is COc1ccc2c3c(cccc13)C(=O)N(CCCNCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C2=O.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylsulfanyl]oxan-3-yl]acetamide?
The InChIKey is CRSUKZHNUMRQBT-ILRYNQFESA-N. The full InChI is InChI=1S/C26H33N3O8S/c1-14(31)28-21-23(33)22(32)19(13-30)37-26(21)38-12-10-27-9-4-11-29-24(34)16-6-3-5-15-18(36-2)8-7-17(20(15)16)25(29)35/h3,5-8,19,21-23,26-27,30,32-33H,4,9-13H2,1-2H3,(H,28,31)/t19-,21-,22-,23-,26+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylsulfanyl]oxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylsulfanyl]oxan-3-yl]acetamide has a molecular weight of 547.63 g/mol, XLogP of 0.10, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylsulfanyl]oxan-3-yl]acetamide is sourced from PubChem (CID 155513321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).