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

C22H27N3O7 — CID 110154582

IUPAC5-[benzyl-[[(1S,2R,3R,4S)-3-(2,4-dioxopyrimidin-1-yl)-2,4-dihydroxycyclopentyl]methyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N(Cc1ccccc1)C[C@@H]1C[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O
InChIInChI=1S/C22H27N3O7/c26-16-11-15(21(31)20(16)25-10-9-17(27)23-22(25)32)13-24(12-14-5-2-1-3-6-14)18(28)7-4-8-19(29)30/h1-3,5-6,9-10,15-16,20-21,26,31H,4,7-8,11-13H2,(H,29,30)(H,23,27,32)/t15-,16-,20+,21+/m0/s1
InChIKeyXJRZSUVLCSWPSN-LVNJIZSUSA-N
MW445.47 g/mol
LogP0.10
Rot. Bonds9

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

5-[benzyl-[[(1S,2R,3R,4S)-3-(2,4-dioxopyrimidin-1-yl)-2,4-dihydroxycyclopentyl]methyl]amino]-5-oxopentanoic acid (PubChem CID 110154582) has the molecular formula C22H27N3O7 and a molecular weight of 445.47 g/mol. Its IUPAC name is 5-[benzyl-[[(1S,2R,3R,4S)-3-(2,4-dioxopyrimidin-1-yl)-2,4-dihydroxycyclopentyl]methyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[benzyl-[[(1S,2R,3R,4S)-3-(2,4-dioxopyrimidin-1-yl)-2,4-dihydroxycyclopentyl]methyl]amino]-5-oxopentanoic acid
PubChem CID110154582
Molecular FormulaC22H27N3O7
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name5-[benzyl-[[(1S,2R,3R,4S)-3-(2,4-dioxopyrimidin-1-yl)-2,4-dihydroxycyclopentyl]methyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N(Cc1ccccc1)C[C@@H]1C[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O
InChIInChI=1S/C22H27N3O7/c26-16-11-15(21(31)20(16)25-10-9-17(27)23-22(25)32)13-24(12-14-5-2-1-3-6-14)18(28)7-4-8-19(29)30/h1-3,5-6,9-10,15-16,20-21,26,31H,4,7-8,11-13H2,(H,29,30)(H,23,27,32)/t15-,16-,20+,21+/m0/s1
InChIKeyXJRZSUVLCSWPSN-LVNJIZSUSA-N
XLogP0.10
TPSA152.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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
6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
CID 60948107
5-[(3-amino-3-oxopropyl)-benzylamino]-5-oxopentanoic acid
CID 28642443
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
6-[benzyl(propyl)amino]-6-oxohexanoic acid
CID 43579947
N,N'-dibenzyl-N,N'-diethylpentanediamide
CID 68902262
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
N-benzyl-5-hydroxy-N-(2-hydroxyethyl)pentanamide
CID 79191990
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
4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid
CID 124699854
1-[(1R,2S,3S,4S)-4-fluoro-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 153342155

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl-[[(1S,2R,3R,4S)-3-(2,4-dioxopyrimidin-1-yl)-2,4-dihydroxycyclopentyl]methyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[benzyl-[[(1S,2R,3R,4S)-3-(2,4-dioxopyrimidin-1-yl)-2,4-dihydroxycyclopentyl]methyl]amino]-5-oxopentanoic acid (CID 110154582) is 5-[benzyl-[[(1S,2R,3R,4S)-3-(2,4-dioxopyrimidin-1-yl)-2,4-dihydroxycyclopentyl]methyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[benzyl-[[(1S,2R,3R,4S)-3-(2,4-dioxopyrimidin-1-yl)-2,4-dihydroxycyclopentyl]methyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[benzyl-[[(1S,2R,3R,4S)-3-(2,4-dioxopyrimidin-1-yl)-2,4-dihydroxycyclopentyl]methyl]amino]-5-oxopentanoic acid is O=C(O)CCCC(=O)N(Cc1ccccc1)C[C@@H]1C[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O.
What is the InChIKey of 5-[benzyl-[[(1S,2R,3R,4S)-3-(2,4-dioxopyrimidin-1-yl)-2,4-dihydroxycyclopentyl]methyl]amino]-5-oxopentanoic acid?
The InChIKey is XJRZSUVLCSWPSN-LVNJIZSUSA-N. The full InChI is InChI=1S/C22H27N3O7/c26-16-11-15(21(31)20(16)25-10-9-17(27)23-22(25)32)13-24(12-14-5-2-1-3-6-14)18(28)7-4-8-19(29)30/h1-3,5-6,9-10,15-16,20-21,26,31H,4,7-8,11-13H2,(H,29,30)(H,23,27,32)/t15-,16-,20+,21+/m0/s1.
What are the key properties of 5-[benzyl-[[(1S,2R,3R,4S)-3-(2,4-dioxopyrimidin-1-yl)-2,4-dihydroxycyclopentyl]methyl]amino]-5-oxopentanoic acid?
5-[benzyl-[[(1S,2R,3R,4S)-3-(2,4-dioxopyrimidin-1-yl)-2,4-dihydroxycyclopentyl]methyl]amino]-5-oxopentanoic acid has a molecular weight of 445.47 g/mol, XLogP of 0.10, 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,4S)-3-(2,4-dioxopyrimidin-1-yl)-2,4-dihydroxycyclopentyl]methyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 110154582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).