(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide

C22H29Cl2N5O2 — CID 59252924

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

(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide (PubChem CID 59252924) has the molecular formula C22H29Cl2N5O2 and a molecular weight of 466.41 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide
• PubChem CID: 59252924
• Molecular Formula: C22H29Cl2N5O2
• Molecular Weight: 466.41 g/mol
• Exact Mass: 465.17
• IUPAC Name: (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide
• SMILES: CCC(C)[C@@H](NC)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(N)nc1
• InChI: InChI=1S/C22H29Cl2N5O2/c1-4-13(2)20(26-3)22(31)29-18(10-14-5-7-16(23)17(24)9-14)21(30)28-12-15-6-8-19(25)27-11-15/h5-9,11,13,18,20,26H,4,10,12H2,1-3H3,(H2,25,27)(H,28,30)(H,29,31)/t13?,18-,20+/m0/s1
• InChIKey: FKOOYOBZRURMNA-UNGYYTSISA-N
• XLogP: 2.95
• TPSA: 109.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.41
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide?

The IUPAC name of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide (CID 59252924) is (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide is CCC(C)[C@@H](NC)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(N)nc1.

What is the InChIKey of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide?

The InChIKey is FKOOYOBZRURMNA-UNGYYTSISA-N. The full InChI is InChI=1S/C22H29Cl2N5O2/c1-4-13(2)20(26-3)22(31)29-18(10-14-5-7-16(23)17(24)9-14)21(30)28-12-15-6-8-19(25)27-11-15/h5-9,11,13,18,20,26H,4,10,12H2,1-3H3,(H2,25,27)(H,28,30)(H,29,31)/t13?,18-,20+/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide?

(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide has a molecular weight of 466.41 g/mol, XLogP of 2.95, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 59252924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).