(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide

C18H21Cl2N5O2 — CID 67029667

IUPAC(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide
SMILESCNCC(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C18H21Cl2N5O2/c1-22-10-17(26)25-15(7-11-2-4-13(19)14(20)6-11)18(27)24-9-12-3-5-16(21)23-8-12/h2-6,8,15,22H,7,9-10H2,1H3,(H2,21,23)(H,24,27)(H,25,26)/t15-/m0/s1
InChIKeyBFNKXNXXAIJTQO-HNNXBMFYSA-N
MW410.31 g/mol
LogP1.53
Rot. Bonds8

About (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide

(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide (PubChem CID 67029667) has the molecular formula C18H21Cl2N5O2 and a molecular weight of 410.31 g/mol. Its IUPAC name is (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide
PubChem CID67029667
Molecular FormulaC18H21Cl2N5O2
Molecular Weight410.31 g/mol
Exact Mass409.11
IUPAC Name(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide
SMILESCNCC(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C18H21Cl2N5O2/c1-22-10-17(26)25-15(7-11-2-4-13(19)14(20)6-11)18(27)24-9-12-3-5-16(21)23-8-12/h2-6,8,15,22H,7,9-10H2,1H3,(H2,21,23)(H,24,27)(H,25,26)/t15-/m0/s1
InChIKeyBFNKXNXXAIJTQO-HNNXBMFYSA-N
XLogP1.53
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide with MolForge

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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
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide
CID 59252924
(2R)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(methylsulfonylmethylamino)propanoyl]amino]propanamide
CID 91547482
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
(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
(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
(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]-1-benzylpyrrolidine-2-carboxamide
CID 59252960
N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide
CID 67029890
(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
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
CID 67207201

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide (CID 67029667) is (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide is CNCC(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(N)nc1.
What is the InChIKey of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide?
The InChIKey is BFNKXNXXAIJTQO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O2/c1-22-10-17(26)25-15(7-11-2-4-13(19)14(20)6-11)18(27)24-9-12-3-5-16(21)23-8-12/h2-6,8,15,22H,7,9-10H2,1H3,(H2,21,23)(H,24,27)(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide?
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide has a molecular weight of 410.31 g/mol, XLogP of 1.53, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide is sourced from PubChem (CID 67029667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).