2-[1-[2-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid

C19H27N3O7 — CID 110153819

IUPAC2-[1-[2-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N[C@@H]2CC[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)CCCC1
InChIInChI=1S/C19H27N3O7/c23-13-5-8-22(18(29)21-13)12-4-3-11(16(27)17(12)28)20-14(24)9-19(10-15(25)26)6-1-2-7-19/h5,8,11-12,16-17,27-28H,1-4,6-7,9-10H2,(H,20,24)(H,25,26)(H,21,23,29)/t11-,12-,16-,17-/m1/s1
InChIKeyYNLKSTXMEVXNFL-YLGOIMDESA-N
MW409.44 g/mol
LogP-0.50
Rot. Bonds6

About 2-[1-[2-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 110153819) has the molecular formula C19H27N3O7 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[1-[2-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID110153819
Molecular FormulaC19H27N3O7
Molecular Weight409.44 g/mol
Exact Mass409.18
IUPAC Name2-[1-[2-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N[C@@H]2CC[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)CCCC1
InChIInChI=1S/C19H27N3O7/c23-13-5-8-22(18(29)21-13)12-4-3-11(16(27)17(12)28)20-14(24)9-19(10-15(25)26)6-1-2-7-19/h5,8,11-12,16-17,27-28H,1-4,6-7,9-10H2,(H,20,24)(H,25,26)(H,21,23,29)/t11-,12-,16-,17-/m1/s1
InChIKeyYNLKSTXMEVXNFL-YLGOIMDESA-N
XLogP-0.50
TPSA161.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[1-[2-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid (CID 110153819) is 2-[1-[2-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid is O=C(O)CC1(CC(=O)N[C@@H]2CC[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)CCCC1.
What is the InChIKey of 2-[1-[2-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is YNLKSTXMEVXNFL-YLGOIMDESA-N. The full InChI is InChI=1S/C19H27N3O7/c23-13-5-8-22(18(29)21-13)12-4-3-11(16(27)17(12)28)20-14(24)9-19(10-15(25)26)6-1-2-7-19/h5,8,11-12,16-17,27-28H,1-4,6-7,9-10H2,(H,20,24)(H,25,26)(H,21,23,29)/t11-,12-,16-,17-/m1/s1.
What are the key properties of 2-[1-[2-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 409.44 g/mol, XLogP of -0.50, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 110153819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).