1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide

C23H31N5O2 — CID 153286987

IUPAC1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(CC2CC(C(N)=O)N([C@@H](C)C(=O)NCc3ccc(N)nc3C)C2)c1
InChIInChI=1S/C23H31N5O2/c1-14-5-4-6-17(9-14)10-18-11-20(22(25)29)28(13-18)16(3)23(30)26-12-19-7-8-21(24)27-15(19)2/h4-9,16,18,20H,10-13H2,1-3H3,(H2,24,27)(H2,25,29)(H,26,30)/t16-,18?,20?/m0/s1
InChIKeyIMAHHUXFBWASFG-VQSBYGRUSA-N
MW409.53 g/mol
LogP1.70
Rot. Bonds7

About 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide

1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 153286987) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID153286987
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(CC2CC(C(N)=O)N([C@@H](C)C(=O)NCc3ccc(N)nc3C)C2)c1
InChIInChI=1S/C23H31N5O2/c1-14-5-4-6-17(9-14)10-18-11-20(22(25)29)28(13-18)16(3)23(30)26-12-19-7-8-21(24)27-15(19)2/h4-9,16,18,20H,10-13H2,1-3H3,(H2,24,27)(H2,25,29)(H,26,30)/t16-,18?,20?/m0/s1
InChIKeyIMAHHUXFBWASFG-VQSBYGRUSA-N
XLogP1.70
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.70
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-[(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]-3-hydroxy-1-oxopropan-2-yl]-4-benzylpyrrolidine-2-carboxamide
CID 162450035
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-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride
CID 153286773
tert-butyl (2R,4S)-2-[[(2S)-5-amino-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-4-benzylpyrrolidine-1-carboxylate
CID 153287215
4-[(3-methylphenyl)methyl]piperidine-1-carboxylic acid
CID 69344046
[1-[[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate
CID 175130377
N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[2-[3-(3-hydroxyphenyl)propylamino]acetyl]amino]propanamide
CID 156851544
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-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]amino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;hydrochloride
CID 176761496
(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[3-(3-chloropropylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175784770

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 153286987) is 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1cccc(CC2CC(C(N)=O)N([C@@H](C)C(=O)NCc3ccc(N)nc3C)C2)c1.
What is the InChIKey of 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is IMAHHUXFBWASFG-VQSBYGRUSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-14-5-4-6-17(9-14)10-18-11-20(22(25)29)28(13-18)16(3)23(30)26-12-19-7-8-21(24)27-15(19)2/h4-9,16,18,20H,10-13H2,1-3H3,(H2,24,27)(H2,25,29)(H,26,30)/t16-,18?,20?/m0/s1.
What are the key properties of 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?
1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 1.70, 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-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 153286987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).