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

C22H29N5O2 — CID 153287124

IUPAC1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide
SMILESCc1cccc(C2CC(C(N)=O)N([C@@H](C)C(=O)NCc3ccc(N)nc3C)C2)c1
InChIInChI=1S/C22H29N5O2/c1-13-5-4-6-16(9-13)18-10-19(21(24)28)27(12-18)15(3)22(29)25-11-17-7-8-20(23)26-14(17)2/h4-9,15,18-19H,10-12H2,1-3H3,(H2,23,26)(H2,24,28)(H,25,29)/t15-,18?,19?/m0/s1
InChIKeyMTKKEAOOIMSNCZ-MNNVXMFVSA-N
MW395.51 g/mol
LogP1.63
Rot. Bonds6

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

1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide (PubChem CID 153287124) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide
PubChem CID153287124
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide
SMILESCc1cccc(C2CC(C(N)=O)N([C@@H](C)C(=O)NCc3ccc(N)nc3C)C2)c1
InChIInChI=1S/C22H29N5O2/c1-13-5-4-6-16(9-13)18-10-19(21(24)28)27(12-18)15(3)22(29)25-11-17-7-8-20(23)26-14(17)2/h4-9,15,18-19H,10-12H2,1-3H3,(H2,23,26)(H2,24,28)(H,25,29)/t15-,18?,19?/m0/s1
InChIKeyMTKKEAOOIMSNCZ-MNNVXMFVSA-N
XLogP1.63
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.63
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)methyl]pyrrolidine-2-carboxamide
CID 153286987
1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride
CID 153286773
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-[[(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
1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 153286845
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-(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-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 153286611
N-ethyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanamide
CID 42815580

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)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide (CID 153287124) is 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)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)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide is Cc1cccc(C2CC(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)pyrrolidine-2-carboxamide?
The InChIKey is MTKKEAOOIMSNCZ-MNNVXMFVSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-13-5-4-6-16(9-13)18-10-19(21(24)28)27(12-18)15(3)22(29)25-11-17-7-8-20(23)26-14(17)2/h4-9,15,18-19H,10-12H2,1-3H3,(H2,23,26)(H2,24,28)(H,25,29)/t15-,18?,19?/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)pyrrolidine-2-carboxamide?
1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 1.63, 6 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)pyrrolidine-2-carboxamide is sourced from PubChem (CID 153287124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).