(2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride

C20H26Cl2N4O2 — CID 70176445

IUPAC(2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.NCC(=O)N[C@H]1CN[C@H](C(=O)Nc2ccc(Cc3ccccc3)cc2)C1
InChIInChI=1S/C20H24N4O2.2ClH/c21-12-19(25)23-17-11-18(22-13-17)20(26)24-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14;;/h1-9,17-18,22H,10-13,21H2,(H,23,25)(H,24,26);2*1H/t17-,18+;;/m1../s1
InChIKeyJSTDAYQOBJJHRQ-WCRQIBMVSA-N
MW425.36 g/mol
LogP1.86
Rot. Bonds6

About (2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride

(2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 70176445) has the molecular formula C20H26Cl2N4O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is (2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
PubChem CID70176445
Molecular FormulaC20H26Cl2N4O2
Molecular Weight425.36 g/mol
Exact Mass424.14
IUPAC Name(2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.NCC(=O)N[C@H]1CN[C@H](C(=O)Nc2ccc(Cc3ccccc3)cc2)C1
InChIInChI=1S/C20H24N4O2.2ClH/c21-12-19(25)23-17-11-18(22-13-17)20(26)24-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14;;/h1-9,17-18,22H,10-13,21H2,(H,23,25)(H,24,26);2*1H/t17-,18+;;/m1../s1
InChIKeyJSTDAYQOBJJHRQ-WCRQIBMVSA-N
XLogP1.86
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 70172928
4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
CID 21341688
4-[(2-aminoacetyl)amino]-N-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 21341689
4-[(2-aminoacetyl)amino]-N-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
CID 22458586
(2S,4R)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carboxylic acid;(4-phenylphenyl)methanamine
CID 70177018
(2S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carboxylic acid;(4-phenylphenyl)methanamine
CID 70177013
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 70176939
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 21341589
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(4-chloro-3-methylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 21341436
2-amino-N-[(3R,5S)-5-(6-benzyl-1H-benzimidazol-2-yl)pyrrolidin-3-yl]acetamide
CID 57068772
(2S,4R)-4-[(2-aminoacetyl)amino]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride
CID 70176467
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 139559130

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride (CID 70176445) is (2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride is Cl.Cl.NCC(=O)N[C@H]1CN[C@H](C(=O)Nc2ccc(Cc3ccccc3)cc2)C1.
What is the InChIKey of (2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is JSTDAYQOBJJHRQ-WCRQIBMVSA-N. The full InChI is InChI=1S/C20H24N4O2.2ClH/c21-12-19(25)23-17-11-18(22-13-17)20(26)24-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14;;/h1-9,17-18,22H,10-13,21H2,(H,23,25)(H,24,26);2*1H/t17-,18+;;/m1../s1.
What are the key properties of (2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride?
(2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 425.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 70176445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).