(2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride

C20H26Cl2N4O3 — CID 70172928

IUPAC(2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.NCC(=O)NC1CN[C@H](C(=O)Nc2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C20H24N4O3.2ClH/c21-11-19(25)23-16-10-18(22-12-16)20(26)24-15-6-8-17(9-7-15)27-13-14-4-2-1-3-5-14;;/h1-9,16,18,22H,10-13,21H2,(H,23,25)(H,24,26);2*1H/t16?,18-;;/m0../s1
InChIKeyNMWKHJVUTMUVJL-SBDWOMBCSA-N
MW441.36 g/mol
LogP1.85
Rot. Bonds7

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

(2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 70172928) has the molecular formula C20H26Cl2N4O3 and a molecular weight of 441.36 g/mol. Its IUPAC name is (2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride
PubChem CID70172928
Molecular FormulaC20H26Cl2N4O3
Molecular Weight441.36 g/mol
Exact Mass440.14
IUPAC Name(2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.NCC(=O)NC1CN[C@H](C(=O)Nc2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C20H24N4O3.2ClH/c21-11-19(25)23-16-10-18(22-12-16)20(26)24-15-6-8-17(9-7-15)27-13-14-4-2-1-3-5-14;;/h1-9,16,18,22H,10-13,21H2,(H,23,25)(H,24,26);2*1H/t16?,18-;;/m0../s1
InChIKeyNMWKHJVUTMUVJL-SBDWOMBCSA-N
XLogP1.85
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
CID 21341688
4-[(2-aminoacetyl)amino]-N-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
CID 22458586
(2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 70176445
4-[(2-aminoacetyl)amino]-N-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 21341689
(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
cis-(1R,2S)-3-methylidene-1-N,2-N-bis(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 2318616
(2S,4R)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carboxylic acid;(4-phenylphenyl)methanamine
CID 70177018
(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 45072529
N-[4-(4-phenylmethoxyanilino)phenyl]cyclopropanecarboxamide
CID 112988911
benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate
CID 153335145
6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 113218895

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of (2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride (CID 70172928) is (2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride is Cl.Cl.NCC(=O)NC1CN[C@H](C(=O)Nc2ccc(OCc3ccccc3)cc2)C1.
What is the InChIKey of (2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is NMWKHJVUTMUVJL-SBDWOMBCSA-N. The full InChI is InChI=1S/C20H24N4O3.2ClH/c21-11-19(25)23-16-10-18(22-12-16)20(26)24-15-6-8-17(9-7-15)27-13-14-4-2-1-3-5-14;;/h1-9,16,18,22H,10-13,21H2,(H,23,25)(H,24,26);2*1H/t16?,18-;;/m0../s1.
What are the key properties of (2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride?
(2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 441.36 g/mol, XLogP of 1.85, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 70172928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).