(2S)-1-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride

C22H29Cl4N5O2 — CID 10165648

IUPAC(2S)-1-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2[nH]ncc2C1
InChIInChI=1S/C22H27Cl2N5O2.2ClH/c23-16-5-3-13(9-17(16)24)10-18(25)22(31)29-7-1-2-20(29)21(30)26-11-14-4-6-19-15(8-14)12-27-28-19;;/h3,5,9,12,14,18,20H,1-2,4,6-8,10-11,25H2,(H,26,30)(H,27,28);2*1H/t14?,18-,20+;;/m1../s1
InChIKeyGEIBGVIEQGLASX-URTRBSDVSA-N
MW537.32 g/mol
LogP3.34
Rot. Bonds6

About (2S)-1-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride

(2S)-1-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 10165648) has the molecular formula C22H29Cl4N5O2 and a molecular weight of 537.32 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride
PubChem CID10165648
Molecular FormulaC22H29Cl4N5O2
Molecular Weight537.32 g/mol
Exact Mass535.11
IUPAC Name(2S)-1-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2[nH]ncc2C1
InChIInChI=1S/C22H27Cl2N5O2.2ClH/c23-16-5-3-13(9-17(16)24)10-18(25)22(31)29-7-1-2-20(29)21(30)26-11-14-4-6-19-15(8-14)12-27-28-19;;/h3,5,9,12,14,18,20H,1-2,4,6-8,10-11,25H2,(H,26,30)(H,27,28);2*1H/t14?,18-,20+;;/m1../s1
InChIKeyGEIBGVIEQGLASX-URTRBSDVSA-N
XLogP3.34
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.32
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide
CID 21057889
1-[(2R)-3-cyclohexyl-2-(ethylamino)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide;ethane
CID 142095860
(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide
CID 42618120
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18232113
(2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 10205414
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
(2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174455746
(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 41076113
N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
CID 75390383
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride (CID 10165648) is (2S)-1-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride is Cl.Cl.N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2[nH]ncc2C1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is GEIBGVIEQGLASX-URTRBSDVSA-N. The full InChI is InChI=1S/C22H27Cl2N5O2.2ClH/c23-16-5-3-13(9-17(16)24)10-18(25)22(31)29-7-1-2-20(29)21(30)26-11-14-4-6-19-15(8-14)12-27-28-19;;/h3,5,9,12,14,18,20H,1-2,4,6-8,10-11,25H2,(H,26,30)(H,27,28);2*1H/t14?,18-,20+;;/m1../s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride?
(2S)-1-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 537.32 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 10165648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).