N-(2-amino-2-oxoethyl)-4-[(1R,3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide

C23H28FN3O3 — CID 68753129

IUPACN-(2-amino-2-oxoethyl)-4-[(1R,3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide
SMILESCOc1cc(F)cc([C@@H](C)N[C@H]2CC[C@@H](c3ccc(C(=O)NCC(N)=O)cc3)C2)c1
InChIInChI=1S/C23H28FN3O3/c1-14(18-9-19(24)12-21(11-18)30-2)27-20-8-7-17(10-20)15-3-5-16(6-4-15)23(29)26-13-22(25)28/h3-6,9,11-12,14,17,20,27H,7-8,10,13H2,1-2H3,(H2,25,28)(H,26,29)/t14-,17-,20+/m1/s1
InChIKeyBUPJBLJYCYSCES-ZTQAJYAQSA-N
MW413.49 g/mol
LogP3.04
Rot. Bonds8

About N-(2-amino-2-oxoethyl)-4-[(1R,3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide

N-(2-amino-2-oxoethyl)-4-[(1R,3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide (PubChem CID 68753129) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[(1R,3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[(1R,3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide
PubChem CID68753129
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC NameN-(2-amino-2-oxoethyl)-4-[(1R,3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide
SMILESCOc1cc(F)cc([C@@H](C)N[C@H]2CC[C@@H](c3ccc(C(=O)NCC(N)=O)cc3)C2)c1
InChIInChI=1S/C23H28FN3O3/c1-14(18-9-19(24)12-21(11-18)30-2)27-20-8-7-17(10-20)15-3-5-16(6-4-15)23(29)26-13-22(25)28/h3-6,9,11-12,14,17,20,27H,7-8,10,13H2,1-2H3,(H2,25,28)(H,26,29)/t14-,17-,20+/m1/s1
InChIKeyBUPJBLJYCYSCES-ZTQAJYAQSA-N
XLogP3.04
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-oxoethyl)-4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide
CID 91357944
4-[(3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 91358219
4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide
CID 91531453
4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide
CID 90261013
methyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate
CID 68779930
cis-(1S,3R)-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-3-phenylcyclopentan-1-amine
CID 90768102
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine
CID 75298646
4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one
CID 91582215
(2S)-2-[[3-(4-fluorophenyl)cyclopentyl]amino]propanoic acid
CID 122038955
2-[4-[3-[1-(3-ethoxyphenyl)ethylamino]cyclopentyl]phenoxy]-N-methylsulfonylacetamide
CID 75298781
(3S)-N-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine
CID 70824860
3-amino-N-(2-amino-2-oxoethyl)-5-methoxybenzamide
CID 81089939

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[(1R,3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[(1R,3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide (CID 68753129) is N-(2-amino-2-oxoethyl)-4-[(1R,3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[(1R,3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[(1R,3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide is COc1cc(F)cc([C@@H](C)N[C@H]2CC[C@@H](c3ccc(C(=O)NCC(N)=O)cc3)C2)c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[(1R,3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide?
The InChIKey is BUPJBLJYCYSCES-ZTQAJYAQSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-14(18-9-19(24)12-21(11-18)30-2)27-20-8-7-17(10-20)15-3-5-16(6-4-15)23(29)26-13-22(25)28/h3-6,9,11-12,14,17,20,27H,7-8,10,13H2,1-2H3,(H2,25,28)(H,26,29)/t14-,17-,20+/m1/s1.
What are the key properties of N-(2-amino-2-oxoethyl)-4-[(1R,3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[(1R,3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide has a molecular weight of 413.49 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[(1R,3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide is sourced from PubChem (CID 68753129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).