3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide

C16H25N2O8PS — CID 168847396

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide
SMILESCOC[C@H]1C[C@@H](NC(=O)CCN2C(=O)C=CC2=O)C(OC)[C@H]1OP(O)(=S)OC
InChIInChI=1S/C16H25N2O8PS/c1-23-9-10-8-11(16(24-2)15(10)26-27(22,28)25-3)17-12(19)6-7-18-13(20)4-5-14(18)21/h4-5,10-11,15-16H,6-9H2,1-3H3,(H,17,19)(H,22,28)/t10-,11-,15+,16?,27?/m1/s1
InChIKeyISCUSXHFXSEAPP-UHNWYNCRSA-N
MW436.42 g/mol
LogP-0.28
Rot. Bonds10

About 3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide (PubChem CID 168847396) has the molecular formula C16H25N2O8PS and a molecular weight of 436.42 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide
PubChem CID168847396
Molecular FormulaC16H25N2O8PS
Molecular Weight436.42 g/mol
Exact Mass436.11
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide
SMILESCOC[C@H]1C[C@@H](NC(=O)CCN2C(=O)C=CC2=O)C(OC)[C@H]1OP(O)(=S)OC
InChIInChI=1S/C16H25N2O8PS/c1-23-9-10-8-11(16(24-2)15(10)26-27(22,28)25-3)17-12(19)6-7-18-13(20)4-5-14(18)21/h4-5,10-11,15-16H,6-9H2,1-3H3,(H,17,19)(H,22,28)/t10-,11-,15+,16?,27?/m1/s1
InChIKeyISCUSXHFXSEAPP-UHNWYNCRSA-N
XLogP-0.28
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide (CID 168847396) is 3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide is COC[C@H]1C[C@@H](NC(=O)CCN2C(=O)C=CC2=O)C(OC)[C@H]1OP(O)(=S)OC.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide?
The InChIKey is ISCUSXHFXSEAPP-UHNWYNCRSA-N. The full InChI is InChI=1S/C16H25N2O8PS/c1-23-9-10-8-11(16(24-2)15(10)26-27(22,28)25-3)17-12(19)6-7-18-13(20)4-5-14(18)21/h4-5,10-11,15-16H,6-9H2,1-3H3,(H,17,19)(H,22,28)/t10-,11-,15+,16?,27?/m1/s1.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide has a molecular weight of 436.42 g/mol, XLogP of -0.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide is sourced from PubChem (CID 168847396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).