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

C22H29N5O3 — CID 162450035

IUPAC1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-benzylpyrrolidine-2-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)C(CO)N1CC(Cc2ccccc2)CC1C(N)=O
InChIInChI=1S/C22H29N5O3/c1-14-17(7-8-20(23)26-14)11-25-22(30)19(13-28)27-12-16(10-18(27)21(24)29)9-15-5-3-2-4-6-15/h2-8,16,18-19,28H,9-13H2,1H3,(H2,23,26)(H2,24,29)(H,25,30)
InChIKeyHFKFJFDYRMGKFD-UHFFFAOYSA-N
MW411.51 g/mol
LogP0.37
Rot. Bonds8

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

1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-benzylpyrrolidine-2-carboxamide (PubChem CID 162450035) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-benzylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-benzylpyrrolidine-2-carboxamide
PubChem CID162450035
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-benzylpyrrolidine-2-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)C(CO)N1CC(Cc2ccccc2)CC1C(N)=O
InChIInChI=1S/C22H29N5O3/c1-14-17(7-8-20(23)26-14)11-25-22(30)19(13-28)27-12-16(10-18(27)21(24)29)9-15-5-3-2-4-6-15/h2-8,16,18-19,28H,9-13H2,1H3,(H2,23,26)(H2,24,29)(H,25,30)
InChIKeyHFKFJFDYRMGKFD-UHFFFAOYSA-N
XLogP0.37
TPSA134.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 153286959
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
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
(2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide
CID 166752536
[1-[[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate
CID 175130377
1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride
CID 153286773
(1R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-benzylcyclopentane-1-carboxamide
CID 161057845
(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-methylnaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
CID 149338240
1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;hydrochloride
CID 153286998
(3S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-propan-2-ylbutanediamide
CID 140547491
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-benzylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-benzylpyrrolidine-2-carboxamide (CID 162450035) is 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-benzylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-benzylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-benzylpyrrolidine-2-carboxamide is Cc1nc(N)ccc1CNC(=O)C(CO)N1CC(Cc2ccccc2)CC1C(N)=O.
What is the InChIKey of 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-benzylpyrrolidine-2-carboxamide?
The InChIKey is HFKFJFDYRMGKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-14-17(7-8-20(23)26-14)11-25-22(30)19(13-28)27-12-16(10-18(27)21(24)29)9-15-5-3-2-4-6-15/h2-8,16,18-19,28H,9-13H2,1H3,(H2,23,26)(H2,24,29)(H,25,30).
What are the key properties of 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-benzylpyrrolidine-2-carboxamide?
1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-benzylpyrrolidine-2-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 0.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-benzylpyrrolidine-2-carboxamide is sourced from PubChem (CID 162450035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).