5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid

C17H25N3O7 — CID 110135217

IUPAC5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H25N3O7/c1-17(2,8-13(23)24)7-12(22)18-9-3-4-10(15(26)14(9)25)20-6-5-11(21)19-16(20)27/h5-6,9-10,14-15,25-26H,3-4,7-8H2,1-2H3,(H,18,22)(H,23,24)(H,19,21,27)/t9-,10-,14-,15-/m1/s1
InChIKeyBWXYJBUBZQYDKO-XEQNPHJVSA-N
MW383.40 g/mol
LogP-1.03
Rot. Bonds6

About 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 110135217) has the molecular formula C17H25N3O7 and a molecular weight of 383.40 g/mol. Its IUPAC name is 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID110135217
Molecular FormulaC17H25N3O7
Molecular Weight383.40 g/mol
Exact Mass383.17
IUPAC Name5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H25N3O7/c1-17(2,8-13(23)24)7-12(22)18-9-3-4-10(15(26)14(9)25)20-6-5-11(21)19-16(20)27/h5-6,9-10,14-15,25-26H,3-4,7-8H2,1-2H3,(H,18,22)(H,23,24)(H,19,21,27)/t9-,10-,14-,15-/m1/s1
InChIKeyBWXYJBUBZQYDKO-XEQNPHJVSA-N
XLogP-1.03
TPSA161.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 5-1.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid
CID 110144773
4-{[(1R,2R,3R,4R)-4-(5-Fluoro-2,4-dioxo-3H-pyrimidin-1-YL)-2,3-dihydroxycyclohexyl]carbamoyl}-3,3-dimethylbutanoic acid
CID 110144774
2-[1-[2-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 110144776
[1-({[(1R,2R,3S,4R)-4-(5-Fluoro-2,4-dioxo-3H-pyrimidin-1-YL)-2,3-dihydroxycyclohexyl]carbamoyl}methyl)cyclopentyl]acetic acid
CID 110153830
tert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate
CID 110135219
tert-butyl N-[4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate
CID 110135220
4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutanoic acid
CID 110145352
4-{[(1R,2R,3R,4R)-4-(2,4-Dioxo-3H-pyrimidin-1-YL)-2,3-dihydroxycyclohexyl]carbamoyl}butanoic acid
CID 110145357
N-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]acetamide
CID 110153694
5-amino-N-[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]pentanamide
CID 110153811
2-[1-[2-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 110153819
4-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutanoic acid
CID 110153824

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 110135217) is 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is BWXYJBUBZQYDKO-XEQNPHJVSA-N. The full InChI is InChI=1S/C17H25N3O7/c1-17(2,8-13(23)24)7-12(22)18-9-3-4-10(15(26)14(9)25)20-6-5-11(21)19-16(20)27/h5-6,9-10,14-15,25-26H,3-4,7-8H2,1-2H3,(H,18,22)(H,23,24)(H,19,21,27)/t9-,10-,14-,15-/m1/s1.
What are the key properties of 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 383.40 g/mol, XLogP of -1.03, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 110135217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).