5-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]amino]-5-oxopentanoic acid

C24H28ClFN2O5 — CID 110148113

IUPAC5-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]amino]-5-oxopentanoic acid
SMILESCN(Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)C[C@H]1NC(=O)CCCC(=O)O
InChIInChI=1S/C24H28ClFN2O5/c1-28(14-15-9-11-16(26)12-10-15)23-18(27-21(29)7-4-8-22(30)31)13-20(24(23)32)33-19-6-3-2-5-17(19)25/h2-3,5-6,9-12,18,20,23-24,32H,4,7-8,13-14H2,1H3,(H,27,29)(H,30,31)/t18-,20-,23+,24+/m1/s1
InChIKeyZLXVRMLNJNXFIJ-YKBLPDKLSA-N
MW478.95 g/mol
LogP3.23
Rot. Bonds10

About 5-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]amino]-5-oxopentanoic acid

5-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]amino]-5-oxopentanoic acid (PubChem CID 110148113) has the molecular formula C24H28ClFN2O5 and a molecular weight of 478.95 g/mol. Its IUPAC name is 5-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]amino]-5-oxopentanoic acid
PubChem CID110148113
Molecular FormulaC24H28ClFN2O5
Molecular Weight478.95 g/mol
Exact Mass478.17
IUPAC Name5-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]amino]-5-oxopentanoic acid
SMILESCN(Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)C[C@H]1NC(=O)CCCC(=O)O
InChIInChI=1S/C24H28ClFN2O5/c1-28(14-15-9-11-16(26)12-10-15)23-18(27-21(29)7-4-8-22(30)31)13-20(24(23)32)33-19-6-3-2-5-17(19)25/h2-3,5-6,9-12,18,20,23-24,32H,4,7-8,13-14H2,1H3,(H,27,29)(H,30,31)/t18-,20-,23+,24+/m1/s1
InChIKeyZLXVRMLNJNXFIJ-YKBLPDKLSA-N
XLogP3.23
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]amino]-5-oxopentanoic acid (CID 110148113) is 5-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]amino]-5-oxopentanoic acid is CN(Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)C[C@H]1NC(=O)CCCC(=O)O.
What is the InChIKey of 5-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]amino]-5-oxopentanoic acid?
The InChIKey is ZLXVRMLNJNXFIJ-YKBLPDKLSA-N. The full InChI is InChI=1S/C24H28ClFN2O5/c1-28(14-15-9-11-16(26)12-10-15)23-18(27-21(29)7-4-8-22(30)31)13-20(24(23)32)33-19-6-3-2-5-17(19)25/h2-3,5-6,9-12,18,20,23-24,32H,4,7-8,13-14H2,1H3,(H,27,29)(H,30,31)/t18-,20-,23+,24+/m1/s1.
What are the key properties of 5-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]amino]-5-oxopentanoic acid?
5-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]amino]-5-oxopentanoic acid has a molecular weight of 478.95 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 110148113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).