(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)

C26H31Cl2F6N5O6 — CID 87242916

About (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)

(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) (PubChem CID 87242916) has the molecular formula C26H31Cl2F6N5O6 and a molecular weight of 694.46 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;bis(2,2,2-trifluoroacetic acid).

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;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87242916
• Molecular Formula: C26H31Cl2F6N5O6
• Molecular Weight: 694.46 g/mol
• Exact Mass: 693.16
• IUPAC Name: (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)
• SMILES: CCC(C)[C@@H](NC)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(N)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H29Cl2N5O2.2C2HF3O2/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;2*3-2(4,5)1(6)7/h5-9,11,13,18,20,26H,4,10,12H2,1-3H3,(H2,25,27)(H,28,30)(H,29,31);2*(H,6,7)/t13?,18-,20+;;/m0../s1
• InChIKey: YQUWBLMTJOSKJT-CEMLMMPYSA-N
• XLogP: 4.22
• TPSA: 183.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.46
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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;bis(2,2,2-trifluoroacetic acid)?

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;bis(2,2,2-trifluoroacetic acid) (CID 87242916) is (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).

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;bis(2,2,2-trifluoroacetic acid)?

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;bis(2,2,2-trifluoroacetic acid) is CCC(C)[C@@H](NC)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(N)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YQUWBLMTJOSKJT-CEMLMMPYSA-N. The full InChI is InChI=1S/C22H29Cl2N5O2.2C2HF3O2/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;2*3-2(4,5)1(6)7/h5-9,11,13,18,20,26H,4,10,12H2,1-3H3,(H2,25,27)(H,28,30)(H,29,31);2*(H,6,7)/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;bis(2,2,2-trifluoroacetic acid)?

(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) has a molecular weight of 694.46 g/mol, XLogP of 4.22, 10 rotatable bonds, 6 hydrogen bond donors, and 7 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87242916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).