(2S)-N'-[(6-amino-3-pyridinyl)methyl]-4-[(3,4-dichlorophenyl)methyl]-2-[methyl(propan-2-yl)amino]pentanediamide

C22H29Cl2N5O2 — CID 68529734

IUPAC(2S)-N'-[(6-amino-3-pyridinyl)methyl]-4-[(3,4-dichlorophenyl)methyl]-2-[methyl(propan-2-yl)amino]pentanediamide
SMILESCC(C)N(C)[C@@H](CC(Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(N)nc1)C(N)=O
InChIInChI=1S/C22H29Cl2N5O2/c1-13(2)29(3)19(21(26)30)10-16(8-14-4-6-17(23)18(24)9-14)22(31)28-12-15-5-7-20(25)27-11-15/h4-7,9,11,13,16,19H,8,10,12H2,1-3H3,(H2,25,27)(H2,26,30)(H,28,31)/t16?,19-/m0/s1
InChIKeyATGMCBGETUQCPL-CVMIBEPCSA-N
MW466.41 g/mol
LogP3.03
Rot. Bonds10

About (2S)-N'-[(6-amino-3-pyridinyl)methyl]-4-[(3,4-dichlorophenyl)methyl]-2-[methyl(propan-2-yl)amino]pentanediamide

(2S)-N'-[(6-amino-3-pyridinyl)methyl]-4-[(3,4-dichlorophenyl)methyl]-2-[methyl(propan-2-yl)amino]pentanediamide (PubChem CID 68529734) has the molecular formula C22H29Cl2N5O2 and a molecular weight of 466.41 g/mol. Its IUPAC name is (2S)-N'-[(6-amino-3-pyridinyl)methyl]-4-[(3,4-dichlorophenyl)methyl]-2-[methyl(propan-2-yl)amino]pentanediamide.

Molecular Properties

Compound Name(2S)-N'-[(6-amino-3-pyridinyl)methyl]-4-[(3,4-dichlorophenyl)methyl]-2-[methyl(propan-2-yl)amino]pentanediamide
PubChem CID68529734
Molecular FormulaC22H29Cl2N5O2
Molecular Weight466.41 g/mol
Exact Mass465.17
IUPAC Name(2S)-N'-[(6-amino-3-pyridinyl)methyl]-4-[(3,4-dichlorophenyl)methyl]-2-[methyl(propan-2-yl)amino]pentanediamide
SMILESCC(C)N(C)[C@@H](CC(Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(N)nc1)C(N)=O
InChIInChI=1S/C22H29Cl2N5O2/c1-13(2)29(3)19(21(26)30)10-16(8-14-4-6-17(23)18(24)9-14)22(31)28-12-15-5-7-20(25)27-11-15/h4-7,9,11,13,16,19H,8,10,12H2,1-3H3,(H2,25,27)(H2,26,30)(H,28,31)/t16?,19-/m0/s1
InChIKeyATGMCBGETUQCPL-CVMIBEPCSA-N
XLogP3.03
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[(6-amino-3-pyridinyl)methyl]-4-[(3,4-dichlorophenyl)methyl]-2-[methyl(propan-2-yl)amino]pentanediamide?
The IUPAC name of (2S)-N'-[(6-amino-3-pyridinyl)methyl]-4-[(3,4-dichlorophenyl)methyl]-2-[methyl(propan-2-yl)amino]pentanediamide (CID 68529734) is (2S)-N'-[(6-amino-3-pyridinyl)methyl]-4-[(3,4-dichlorophenyl)methyl]-2-[methyl(propan-2-yl)amino]pentanediamide.
What is the SMILES notation for (2S)-N'-[(6-amino-3-pyridinyl)methyl]-4-[(3,4-dichlorophenyl)methyl]-2-[methyl(propan-2-yl)amino]pentanediamide?
The canonical SMILES for (2S)-N'-[(6-amino-3-pyridinyl)methyl]-4-[(3,4-dichlorophenyl)methyl]-2-[methyl(propan-2-yl)amino]pentanediamide is CC(C)N(C)[C@@H](CC(Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(N)nc1)C(N)=O.
What is the InChIKey of (2S)-N'-[(6-amino-3-pyridinyl)methyl]-4-[(3,4-dichlorophenyl)methyl]-2-[methyl(propan-2-yl)amino]pentanediamide?
The InChIKey is ATGMCBGETUQCPL-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H29Cl2N5O2/c1-13(2)29(3)19(21(26)30)10-16(8-14-4-6-17(23)18(24)9-14)22(31)28-12-15-5-7-20(25)27-11-15/h4-7,9,11,13,16,19H,8,10,12H2,1-3H3,(H2,25,27)(H2,26,30)(H,28,31)/t16?,19-/m0/s1.
What are the key properties of (2S)-N'-[(6-amino-3-pyridinyl)methyl]-4-[(3,4-dichlorophenyl)methyl]-2-[methyl(propan-2-yl)amino]pentanediamide?
(2S)-N'-[(6-amino-3-pyridinyl)methyl]-4-[(3,4-dichlorophenyl)methyl]-2-[methyl(propan-2-yl)amino]pentanediamide has a molecular weight of 466.41 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[(6-amino-3-pyridinyl)methyl]-4-[(3,4-dichlorophenyl)methyl]-2-[methyl(propan-2-yl)amino]pentanediamide is sourced from PubChem (CID 68529734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).