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

C22H27Cl2N5O2 — CID 153286959

IUPAC1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)[C@H](C)N1CC(Cc2ccc(Cl)cc2Cl)CC1C(N)=O
InChIInChI=1S/C22H27Cl2N5O2/c1-12-16(4-6-20(25)28-12)10-27-22(31)13(2)29-11-14(8-19(29)21(26)30)7-15-3-5-17(23)9-18(15)24/h3-6,9,13-14,19H,7-8,10-11H2,1-2H3,(H2,25,28)(H2,26,30)(H,27,31)/t13-,14?,19?/m0/s1
InChIKeyVRWHDSREPNVZMH-CDJWAVJASA-N
MW464.40 g/mol
LogP2.70
Rot. Bonds7

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

1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 153286959) has the molecular formula C22H27Cl2N5O2 and a molecular weight of 464.40 g/mol. Its IUPAC name is 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID153286959
Molecular FormulaC22H27Cl2N5O2
Molecular Weight464.40 g/mol
Exact Mass463.15
IUPAC Name1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)[C@H](C)N1CC(Cc2ccc(Cl)cc2Cl)CC1C(N)=O
InChIInChI=1S/C22H27Cl2N5O2/c1-12-16(4-6-20(25)28-12)10-27-22(31)13(2)29-11-14(8-19(29)21(26)30)7-15-3-5-17(23)9-18(15)24/h3-6,9,13-14,19H,7-8,10-11H2,1-2H3,(H2,25,28)(H2,26,30)(H,27,31)/t13-,14?,19?/m0/s1
InChIKeyVRWHDSREPNVZMH-CDJWAVJASA-N
XLogP2.70
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 52.70
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)methyl]pyrrolidine-2-carboxamide
CID 153286987
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-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride
CID 153286773
1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 153286845
trans-(1R,3R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-3-[(4-chlorothiophen-2-yl)methyl]cyclopentane-1-carboxamide
CID 160895096
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 7611715
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-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 153286832
(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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide
CID 153287122
(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
2-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3-methylbutanamide
CID 4264169

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (CID 153286959) is 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is Cc1nc(N)ccc1CNC(=O)[C@H](C)N1CC(Cc2ccc(Cl)cc2Cl)CC1C(N)=O.
What is the InChIKey of 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is VRWHDSREPNVZMH-CDJWAVJASA-N. The full InChI is InChI=1S/C22H27Cl2N5O2/c1-12-16(4-6-20(25)28-12)10-27-22(31)13(2)29-11-14(8-19(29)21(26)30)7-15-3-5-17(23)9-18(15)24/h3-6,9,13-14,19H,7-8,10-11H2,1-2H3,(H2,25,28)(H2,26,30)(H,27,31)/t13-,14?,19?/m0/s1.
What are the key properties of 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 464.40 g/mol, XLogP of 2.70, 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-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 153286959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).