N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide

C23H27Cl2N3O3 — CID 118717750

IUPACN-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide
SMILESCC(=O)Nc1cc([C@H]2CN(C(=O)C[C@H](N)Cc3ccc(Cl)cc3)C[C@@H]2CO)ccc1Cl
InChIInChI=1S/C23H27Cl2N3O3/c1-14(30)27-22-9-16(4-7-21(22)25)20-12-28(11-17(20)13-29)23(31)10-19(26)8-15-2-5-18(24)6-3-15/h2-7,9,17,19-20,29H,8,10-13,26H2,1H3,(H,27,30)/t17-,19-,20-/m1/s1
InChIKeyKJKGSSLAAYJGFF-MISYRCLQSA-N
MW464.39 g/mol
LogP3.45
Rot. Bonds7

About N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide

N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide (PubChem CID 118717750) has the molecular formula C23H27Cl2N3O3 and a molecular weight of 464.39 g/mol. Its IUPAC name is N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide.

Molecular Properties

Compound NameN-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide
PubChem CID118717750
Molecular FormulaC23H27Cl2N3O3
Molecular Weight464.39 g/mol
Exact Mass463.14
IUPAC NameN-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide
SMILESCC(=O)Nc1cc([C@H]2CN(C(=O)C[C@H](N)Cc3ccc(Cl)cc3)C[C@@H]2CO)ccc1Cl
InChIInChI=1S/C23H27Cl2N3O3/c1-14(30)27-22-9-16(4-7-21(22)25)20-12-28(11-17(20)13-29)23(31)10-19(26)8-15-2-5-18(24)6-3-15/h2-7,9,17,19-20,29H,8,10-13,26H2,1H3,(H,27,30)/t17-,19-,20-/m1/s1
InChIKeyKJKGSSLAAYJGFF-MISYRCLQSA-N
XLogP3.45
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018964
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride
CID 120746438
[(3R,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanol
CID 124675472
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403
1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 155952715
4-(4-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 83931157
N-[3-(2-aminoethyl)cyclopentyl]-2-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 154871382
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 120744868
[4-(3,4-dichlorophenyl)-1-methylpiperidin-3-yl]methanol
CID 10401105
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one;hydrochloride
CID 120749657
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
(2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 10205414

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide?
The IUPAC name of N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide (CID 118717750) is N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide.
What is the SMILES notation for N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide?
The canonical SMILES for N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide is CC(=O)Nc1cc([C@H]2CN(C(=O)C[C@H](N)Cc3ccc(Cl)cc3)C[C@@H]2CO)ccc1Cl.
What is the InChIKey of N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide?
The InChIKey is KJKGSSLAAYJGFF-MISYRCLQSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3/c1-14(30)27-22-9-16(4-7-21(22)25)20-12-28(11-17(20)13-29)23(31)10-19(26)8-15-2-5-18(24)6-3-15/h2-7,9,17,19-20,29H,8,10-13,26H2,1H3,(H,27,30)/t17-,19-,20-/m1/s1.
What are the key properties of N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide?
N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide has a molecular weight of 464.39 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide is sourced from PubChem (CID 118717750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).