5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid

C24H31N3O7 — CID 110154068

IUPAC5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N(Cc1ccccc1)C[C@@H]1C[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H31N3O7/c1-24(2,12-20(30)31)11-19(29)26(13-15-6-4-3-5-7-15)14-16-10-17(22(33)21(16)32)27-9-8-18(28)25-23(27)34/h3-9,16-17,21-22,32-33H,10-14H2,1-2H3,(H,30,31)(H,25,28,34)/t16-,17+,21+,22+/m0/s1
InChIKeyDZIBVPXZWOQILR-LFWOZUSOSA-N
MW473.53 g/mol
LogP0.74
Rot. Bonds9

About 5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 110154068) has the molecular formula C24H31N3O7 and a molecular weight of 473.53 g/mol. Its IUPAC name is 5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID110154068
Molecular FormulaC24H31N3O7
Molecular Weight473.53 g/mol
Exact Mass473.22
IUPAC Name5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N(Cc1ccccc1)C[C@@H]1C[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H31N3O7/c1-24(2,12-20(30)31)11-19(29)26(13-15-6-4-3-5-7-15)14-16-10-17(22(33)21(16)32)27-9-8-18(28)25-23(27)34/h3-9,16-17,21-22,32-33H,10-14H2,1-2H3,(H,30,31)(H,25,28,34)/t16-,17+,21+,22+/m0/s1
InChIKeyDZIBVPXZWOQILR-LFWOZUSOSA-N
XLogP0.74
TPSA152.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

5-[benzyl-[[(1S,2R,3R,4S)-3-(2,4-dioxopyrimidin-1-yl)-2,4-dihydroxycyclopentyl]methyl]amino]-5-oxopentanoic acid
CID 110154582
butan-2-yl-[1-[(1R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-oxophosphanium
CID 122468507
[1-[(2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 147850893
4-[[(1R,2S,3R,4S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]amino]-4-oxobutanoic acid
CID 110145376
[1-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid
CID 90181993
1-[(1R,2R,3R,4R)-2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 10574236
1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
CID 66739562
1-[(1R,2S,3S,4S)-4-fluoro-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 153342155
benzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 11799341
1-[(2R,3R,4S,5S)-5-(bromomethyl)-3-hydroxy-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70169760
1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11709476
1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione
CID 10784049

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 110154068) is 5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N(Cc1ccccc1)C[C@@H]1C[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is DZIBVPXZWOQILR-LFWOZUSOSA-N. The full InChI is InChI=1S/C24H31N3O7/c1-24(2,12-20(30)31)11-19(29)26(13-15-6-4-3-5-7-15)14-16-10-17(22(33)21(16)32)27-9-8-18(28)25-23(27)34/h3-9,16-17,21-22,32-33H,10-14H2,1-2H3,(H,30,31)(H,25,28,34)/t16-,17+,21+,22+/m0/s1.
What are the key properties of 5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 473.53 g/mol, XLogP of 0.74, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 110154068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).