(2R)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(methylsulfonylmethylamino)propanoyl]amino]propanamide

C20H25Cl2N5O4S — CID 91547482

IUPAC(2R)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(methylsulfonylmethylamino)propanoyl]amino]propanamide
SMILESC[C@H](NCS(C)(=O)=O)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C20H25Cl2N5O4S/c1-12(26-11-32(2,30)31)19(28)27-17(8-13-3-5-15(21)16(22)7-13)20(29)25-10-14-4-6-18(23)24-9-14/h3-7,9,12,17,26H,8,10-11H2,1-2H3,(H2,23,24)(H,25,29)(H,27,28)/t12-,17+/m0/s1
InChIKeyZYWTVANBJNNUOP-YVEFUNNKSA-N
MW502.42 g/mol
LogP1.29
Rot. Bonds10

About (2R)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(methylsulfonylmethylamino)propanoyl]amino]propanamide

(2R)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(methylsulfonylmethylamino)propanoyl]amino]propanamide (PubChem CID 91547482) has the molecular formula C20H25Cl2N5O4S and a molecular weight of 502.42 g/mol. Its IUPAC name is (2R)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(methylsulfonylmethylamino)propanoyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(methylsulfonylmethylamino)propanoyl]amino]propanamide
PubChem CID91547482
Molecular FormulaC20H25Cl2N5O4S
Molecular Weight502.42 g/mol
Exact Mass501.10
IUPAC Name(2R)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(methylsulfonylmethylamino)propanoyl]amino]propanamide
SMILESC[C@H](NCS(C)(=O)=O)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C20H25Cl2N5O4S/c1-12(26-11-32(2,30)31)19(28)27-17(8-13-3-5-15(21)16(22)7-13)20(29)25-10-14-4-6-18(23)24-9-14/h3-7,9,12,17,26H,8,10-11H2,1-2H3,(H2,23,24)(H,25,29)(H,27,28)/t12-,17+/m0/s1
InChIKeyZYWTVANBJNNUOP-YVEFUNNKSA-N
XLogP1.29
TPSA143.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 68531576
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide
CID 67029667
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(methylsulfonyl)amino]pentanamide
CID 59252898
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide
CID 59252924
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 67030208
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[2-(methylamino)propanoylamino]propanamide
CID 68529085
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide;bis(2,2,2-trifluoroacetic acid)
CID 87242916
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2R)-2-(methylamino)propanoyl]amino]propanamide
CID 67029632
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanamide
CID 67029540
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide
CID 68529385
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
CID 67207201
(2S)-N'-[(6-amino-3-pyridinyl)methyl]-4-[(3,4-dichlorophenyl)methyl]-2-[methyl(propan-2-yl)amino]pentanediamide
CID 68529734

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(methylsulfonylmethylamino)propanoyl]amino]propanamide?
The IUPAC name of (2R)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(methylsulfonylmethylamino)propanoyl]amino]propanamide (CID 91547482) is (2R)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(methylsulfonylmethylamino)propanoyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(methylsulfonylmethylamino)propanoyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(methylsulfonylmethylamino)propanoyl]amino]propanamide is C[C@H](NCS(C)(=O)=O)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(N)nc1.
What is the InChIKey of (2R)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(methylsulfonylmethylamino)propanoyl]amino]propanamide?
The InChIKey is ZYWTVANBJNNUOP-YVEFUNNKSA-N. The full InChI is InChI=1S/C20H25Cl2N5O4S/c1-12(26-11-32(2,30)31)19(28)27-17(8-13-3-5-15(21)16(22)7-13)20(29)25-10-14-4-6-18(23)24-9-14/h3-7,9,12,17,26H,8,10-11H2,1-2H3,(H2,23,24)(H,25,29)(H,27,28)/t12-,17+/m0/s1.
What are the key properties of (2R)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(methylsulfonylmethylamino)propanoyl]amino]propanamide?
(2R)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(methylsulfonylmethylamino)propanoyl]amino]propanamide has a molecular weight of 502.42 g/mol, XLogP of 1.29, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(methylsulfonylmethylamino)propanoyl]amino]propanamide is sourced from PubChem (CID 91547482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).