1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride

C22H31Cl2N5O2 — CID 153286773

IUPAC1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride
SMILESCCc1nc(N)ccc1CNC(=O)[C@H](C)N1CC(c2ccccc2)CC1C(N)=O.Cl.Cl
InChIInChI=1S/C22H29N5O2.2ClH/c1-3-18-16(9-10-20(23)26-18)12-25-22(29)14(2)27-13-17(11-19(27)21(24)28)15-7-5-4-6-8-15;;/h4-10,14,17,19H,3,11-13H2,1-2H3,(H2,23,26)(H2,24,28)(H,25,29);2*1H/t14-,17?,19?;;/m0../s1
InChIKeyWELLGCOBZUDJKL-SNPHVSGRSA-N
MW468.43 g/mol
LogP2.42
Rot. Bonds7

About 1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride

1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 153286773) has the molecular formula C22H31Cl2N5O2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride
PubChem CID153286773
Molecular FormulaC22H31Cl2N5O2
Molecular Weight468.43 g/mol
Exact Mass467.19
IUPAC Name1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride
SMILESCCc1nc(N)ccc1CNC(=O)[C@H](C)N1CC(c2ccccc2)CC1C(N)=O.Cl.Cl
InChIInChI=1S/C22H29N5O2.2ClH/c1-3-18-16(9-10-20(23)26-18)12-25-22(29)14(2)27-13-17(11-19(27)21(24)28)15-7-5-4-6-8-15;;/h4-10,14,17,19H,3,11-13H2,1-2H3,(H2,23,26)(H2,24,28)(H,25,29);2*1H/t14-,17?,19?;;/m0../s1
InChIKeyWELLGCOBZUDJKL-SNPHVSGRSA-N
XLogP2.42
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 153287124
1-[(2S)-1-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]amino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;hydrochloride
CID 176761496
1-[(2S)-1-[[(5S)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]amino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 176761656
1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 153286845
1-[(2S)-1-(imidazo[1,2-a]pyridin-7-ylmethylamino)-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 153286623
1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 153286832
1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 153286987
1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 153286959
1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide
CID 162450011
1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 153286611
1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-benzylpyrrolidine-2-carboxamide
CID 162450035
1-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide
CID 153287122

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of 1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride (CID 153286773) is 1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for 1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for 1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride is CCc1nc(N)ccc1CNC(=O)[C@H](C)N1CC(c2ccccc2)CC1C(N)=O.Cl.Cl.
What is the InChIKey of 1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is WELLGCOBZUDJKL-SNPHVSGRSA-N. The full InChI is InChI=1S/C22H29N5O2.2ClH/c1-3-18-16(9-10-20(23)26-18)12-25-22(29)14(2)27-13-17(11-19(27)21(24)28)15-7-5-4-6-8-15;;/h4-10,14,17,19H,3,11-13H2,1-2H3,(H2,23,26)(H2,24,28)(H,25,29);2*1H/t14-,17?,19?;;/m0../s1.
What are the key properties of 1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride?
1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 468.43 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 153286773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).