cis-(1R,2S)-2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid

C28H27ClN4O4 — CID 58554090

IUPACcis-(1R,2S)-2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
SMILESCOCc1cc(-c2nc(-c3cnc(N[C@H]4CCC[C@H]4C(=O)O)c(Cl)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C28H27ClN4O4/c1-16-6-3-4-7-20(16)21-11-10-17(12-19(21)15-36-2)27-32-25(33-37-27)18-13-23(29)26(30-14-18)31-24-9-5-8-22(24)28(34)35/h3-4,6-7,10-14,22,24H,5,8-9,15H2,1-2H3,(H,30,31)(H,34,35)/t22-,24+/m1/s1
InChIKeyNBNPSBAQXDAHJE-VWNXMTODSA-N
MW519.00 g/mol
LogP6.24
Rot. Bonds8

About cis-(1R,2S)-2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,2S)-2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 58554090) has the molecular formula C28H27ClN4O4 and a molecular weight of 519.00 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
PubChem CID58554090
Molecular FormulaC28H27ClN4O4
Molecular Weight519.00 g/mol
Exact Mass518.17
IUPAC Namecis-(1R,2S)-2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
SMILESCOCc1cc(-c2nc(-c3cnc(N[C@H]4CCC[C@H]4C(=O)O)c(Cl)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C28H27ClN4O4/c1-16-6-3-4-7-20(16)21-11-10-17(12-19(21)15-36-2)27-32-25(33-37-27)18-13-23(29)26(30-14-18)31-24-9-5-8-22(24)28(34)35/h3-4,6-7,10-14,22,24H,5,8-9,15H2,1-2H3,(H,30,31)(H,34,35)/t22-,24+/m1/s1
InChIKeyNBNPSBAQXDAHJE-VWNXMTODSA-N
XLogP6.24
TPSA110.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-(1R,2S)-2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid (CID 58554090) is cis-(1R,2S)-2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid is COCc1cc(-c2nc(-c3cnc(N[C@H]4CCC[C@H]4C(=O)O)c(Cl)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of cis-(1R,2S)-2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is NBNPSBAQXDAHJE-VWNXMTODSA-N. The full InChI is InChI=1S/C28H27ClN4O4/c1-16-6-3-4-7-20(16)21-11-10-17(12-19(21)15-36-2)27-32-25(33-37-27)18-13-23(29)26(30-14-18)31-24-9-5-8-22(24)28(34)35/h3-4,6-7,10-14,22,24H,5,8-9,15H2,1-2H3,(H,30,31)(H,34,35)/t22-,24+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,2S)-2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 519.00 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 58554090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).