[(2R,5R)-2-(deuteriomethyl)-5-[5-[(E)-3-(octylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(ethylamino)-4-oxobutanoate

C26H40N4O7 — CID 158460359

IUPAC[(2R,5R)-2-(deuteriomethyl)-5-[5-[(E)-3-(octylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(ethylamino)-4-oxobutanoate
SMILES[2H]C[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCCCCCCC)c(=O)[nH]c2=O)CC1OC(=O)CCC(=O)NCC
InChIInChI=1S/C26H40N4O7/c1-4-6-7-8-9-10-15-28-22(32)12-11-19-17-30(26(35)29-25(19)34)23-16-20(18(3)36-23)37-24(33)14-13-21(31)27-5-2/h11-12,17-18,20,23H,4-10,13-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,34,35)/b12-11+/t18-,20?,23-/m1/s1/i3D
InChIKeyAKNDFKCNEKGVBP-FAMHNDCHSA-N
MW521.63 g/mol
LogP2.16
Rot. Bonds16

About [(2R,5R)-2-(deuteriomethyl)-5-[5-[(E)-3-(octylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(ethylamino)-4-oxobutanoate

[(2R,5R)-2-(deuteriomethyl)-5-[5-[(E)-3-(octylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(ethylamino)-4-oxobutanoate (PubChem CID 158460359) has the molecular formula C26H40N4O7 and a molecular weight of 521.63 g/mol. Its IUPAC name is [(2R,5R)-2-(deuteriomethyl)-5-[5-[(E)-3-(octylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(ethylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R,5R)-2-(deuteriomethyl)-5-[5-[(E)-3-(octylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(ethylamino)-4-oxobutanoate
PubChem CID158460359
Molecular FormulaC26H40N4O7
Molecular Weight521.63 g/mol
Exact Mass521.30
IUPAC Name[(2R,5R)-2-(deuteriomethyl)-5-[5-[(E)-3-(octylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(ethylamino)-4-oxobutanoate
SMILES[2H]C[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCCCCCCC)c(=O)[nH]c2=O)CC1OC(=O)CCC(=O)NCC
InChIInChI=1S/C26H40N4O7/c1-4-6-7-8-9-10-15-28-22(32)12-11-19-17-30(26(35)29-25(19)34)23-16-20(18(3)36-23)37-24(33)14-13-21(31)27-5-2/h11-12,17-18,20,23H,4-10,13-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,34,35)/b12-11+/t18-,20?,23-/m1/s1/i3D
InChIKeyAKNDFKCNEKGVBP-FAMHNDCHSA-N
XLogP2.16
TPSA148.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,5R)-2-(deuteriomethyl)-5-[5-[(E)-3-(octylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(ethylamino)-4-oxobutanoate with MolForge

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Related Compounds

(E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
CID 140963987
9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate
CID 159398588
(E)-3-[1-[(2R,4R,5R)-4-[[(3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-heptylprop-2-enamide
CID 162218255
cyclopentane;[5-[5-[(E)-3-[6-(cyclopentanecarbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;iron
CID 162294503
1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-[(E)-prop-1-enyl]pyrimidine-2,4-dione
CID 159018910
(E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
CID 58271323
[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 159259314
[(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
CID 88946939
[5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 90963199
3-[[4-[2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoyl]amino]propyl 4-(dimethylcarbamoyl)-2-methylhexanoate
CID 170034561
[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
CID 57096587
[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 90838992

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-(deuteriomethyl)-5-[5-[(E)-3-(octylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(ethylamino)-4-oxobutanoate?
The IUPAC name of [(2R,5R)-2-(deuteriomethyl)-5-[5-[(E)-3-(octylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(ethylamino)-4-oxobutanoate (CID 158460359) is [(2R,5R)-2-(deuteriomethyl)-5-[5-[(E)-3-(octylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(ethylamino)-4-oxobutanoate.
What is the SMILES notation for [(2R,5R)-2-(deuteriomethyl)-5-[5-[(E)-3-(octylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(ethylamino)-4-oxobutanoate?
The canonical SMILES for [(2R,5R)-2-(deuteriomethyl)-5-[5-[(E)-3-(octylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(ethylamino)-4-oxobutanoate is [2H]C[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCCCCCCC)c(=O)[nH]c2=O)CC1OC(=O)CCC(=O)NCC.
What is the InChIKey of [(2R,5R)-2-(deuteriomethyl)-5-[5-[(E)-3-(octylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(ethylamino)-4-oxobutanoate?
The InChIKey is AKNDFKCNEKGVBP-FAMHNDCHSA-N. The full InChI is InChI=1S/C26H40N4O7/c1-4-6-7-8-9-10-15-28-22(32)12-11-19-17-30(26(35)29-25(19)34)23-16-20(18(3)36-23)37-24(33)14-13-21(31)27-5-2/h11-12,17-18,20,23H,4-10,13-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,34,35)/b12-11+/t18-,20?,23-/m1/s1/i3D.
What are the key properties of [(2R,5R)-2-(deuteriomethyl)-5-[5-[(E)-3-(octylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(ethylamino)-4-oxobutanoate?
[(2R,5R)-2-(deuteriomethyl)-5-[5-[(E)-3-(octylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(ethylamino)-4-oxobutanoate has a molecular weight of 521.63 g/mol, XLogP of 2.16, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-(deuteriomethyl)-5-[5-[(E)-3-(octylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(ethylamino)-4-oxobutanoate is sourced from PubChem (CID 158460359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).