2-[1-[2-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid

C19H26FN3O7 — CID 110153830

IUPAC2-[1-[2-[[(1R,2R,3S,4R)-4-(5-fluoro-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](n3cc(F)c(=O)[nH]c3=O)[C@H](O)[C@@H]2O)CCCC1
InChIInChI=1S/C19H26FN3O7/c20-10-9-23(18(30)22-17(10)29)12-4-3-11(15(27)16(12)28)21-13(24)7-19(8-14(25)26)5-1-2-6-19/h9,11-12,15-16,27-28H,1-8H2,(H,21,24)(H,25,26)(H,22,29,30)/t11-,12-,15-,16+/m1/s1
InChIKeyNDVSRRPGKPSGEY-BHTHQVBYSA-N
MW427.43 g/mol
LogP-0.36
Rot. Bonds6

About 2-[1-[2-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 110153830) has the molecular formula C19H26FN3O7 and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-[1-[2-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID110153830
Molecular FormulaC19H26FN3O7
Molecular Weight427.43 g/mol
Exact Mass427.18
IUPAC Name2-[1-[2-[[(1R,2R,3S,4R)-4-(5-fluoro-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](n3cc(F)c(=O)[nH]c3=O)[C@H](O)[C@@H]2O)CCCC1
InChIInChI=1S/C19H26FN3O7/c20-10-9-23(18(30)22-17(10)29)12-4-3-11(15(27)16(12)28)21-13(24)7-19(8-14(25)26)5-1-2-6-19/h9,11-12,15-16,27-28H,1-8H2,(H,21,24)(H,25,26)(H,22,29,30)/t11-,12-,15-,16+/m1/s1
InChIKeyNDVSRRPGKPSGEY-BHTHQVBYSA-N
XLogP-0.36
TPSA161.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[1-[2-[[(1R,2R,3S,4R)-4-(5-fluoro-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,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid (CID 110153830) is 2-[1-[2-[[(1R,2R,3S,4R)-4-(5-fluoro-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,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-[[(1R,2R,3S,4R)-4-(5-fluoro-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](n3cc(F)c(=O)[nH]c3=O)[C@H](O)[C@@H]2O)CCCC1.
What is the InChIKey of 2-[1-[2-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is NDVSRRPGKPSGEY-BHTHQVBYSA-N. The full InChI is InChI=1S/C19H26FN3O7/c20-10-9-23(18(30)22-17(10)29)12-4-3-11(15(27)16(12)28)21-13(24)7-19(8-14(25)26)5-1-2-6-19/h9,11-12,15-16,27-28H,1-8H2,(H,21,24)(H,25,26)(H,22,29,30)/t11-,12-,15-,16+/m1/s1.
What are the key properties of 2-[1-[2-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-[[(1R,2R,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 427.43 g/mol, XLogP of -0.36, 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,3S,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 110153830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).