[2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate

C31H30N4O10S — CID 99683235

IUPAC[2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)Cn1c(=O)c(C(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3ccccc3c2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C31H30N4O10S/c1-44-26(38)17-34-29(39)27(28(32)33(31(34)41)15-19-7-3-2-4-8-19)25(37)18-45-30(40)24-14-22(36)16-35(24)46(42,43)23-12-11-20-9-5-6-10-21(20)13-23/h2-13,22,24,36H,14-18,32H2,1H3/t22-,24+/m1/s1
InChIKeyFKEKRFAKDOUZGG-VWNXMTODSA-N
MW650.67 g/mol
LogP0.52
Rot. Bonds10

About [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate

[2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate (PubChem CID 99683235) has the molecular formula C31H30N4O10S and a molecular weight of 650.67 g/mol. Its IUPAC name is [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
PubChem CID99683235
Molecular FormulaC31H30N4O10S
Molecular Weight650.67 g/mol
Exact Mass650.17
IUPAC Name[2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)Cn1c(=O)c(C(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3ccccc3c2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C31H30N4O10S/c1-44-26(38)17-34-29(39)27(28(32)33(31(34)41)15-19-7-3-2-4-8-19)25(37)18-45-30(40)24-14-22(36)16-35(24)46(42,43)23-12-11-20-9-5-6-10-21(20)13-23/h2-13,22,24,36H,14-18,32H2,1H3/t22-,24+/m1/s1
InChIKeyFKEKRFAKDOUZGG-VWNXMTODSA-N
XLogP0.52
TPSA197.30 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.67
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

[2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4S)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 99683233
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
tert-butyl (4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 70002765
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 2481818
methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate
CID 141046954
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 69433308
[2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 71953970
[2-(2-chlorophenyl)-2-oxoethyl] (2R,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 40786871
[2-oxo-2-(3-phenylpropylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307949
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 98418846
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] cyclopropanecarboxylate
CID 5014367

Frequently Asked Questions

What is the IUPAC name of [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate (CID 99683235) is [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate is COC(=O)Cn1c(=O)c(C(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3ccccc3c2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is FKEKRFAKDOUZGG-VWNXMTODSA-N. The full InChI is InChI=1S/C31H30N4O10S/c1-44-26(38)17-34-29(39)27(28(32)33(31(34)41)15-19-7-3-2-4-8-19)25(37)18-45-30(40)24-14-22(36)16-35(24)46(42,43)23-12-11-20-9-5-6-10-21(20)13-23/h2-13,22,24,36H,14-18,32H2,1H3/t22-,24+/m1/s1.
What are the key properties of [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate?
[2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 650.67 g/mol, XLogP of 0.52, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 99683235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).