(2S)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[3-hydroxy-2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-N,2-dimethylpropanamide

C40H50Br2N6O8 — CID 167160356

About (2S)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[3-hydroxy-2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-N,2-dimethylpropanamide

(2S)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[3-hydroxy-2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-N,2-dimethylpropanamide (PubChem CID 167160356) has the molecular formula C40H50Br2N6O8 and a molecular weight of 902.68 g/mol. Its IUPAC name is (2S)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[3-hydroxy-2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[3-hydroxy-2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-N,2-dimethylpropanamide
• PubChem CID: 167160356
• Molecular Formula: C40H50Br2N6O8
• Molecular Weight: 902.68 g/mol
• Exact Mass: 900.21
• IUPAC Name: (2S)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[3-hydroxy-2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-N,2-dimethylpropanamide
• SMILES: CNC(=O)C(C)(CO)NCc1cc(Br)c(OCc2cccc(-c3cccc(COc4nc(OC)c(CN[C@@](C)(CO)C(=O)NC)cc4Br)c3C)c2C)nc1OC
• InChI: InChI=1S/C40H50Br2N6O8/c1-23-25(19-55-35-31(41)15-27(33(47-35)53-7)17-45-39(3,21-49)37(51)43-5)11-9-13-29(23)30-14-10-12-26(24(30)2)20-56-36-32(42)16-28(34(48-36)54-8)18-46-40(4,22-50)38(52)44-6/h9-16,45-46,49-50H,17-22H2,1-8H3,(H,43,51)(H,44,52)/t39-,40?/m0/s1
• InChIKey: FRDKCJPHWOFDCY-KLBOFATRSA-N
• XLogP: 4.63
• TPSA: 185.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.68
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[3-hydroxy-2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-N,2-dimethylpropanamide?

The IUPAC name of (2S)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[3-hydroxy-2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-N,2-dimethylpropanamide (CID 167160356) is (2S)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[3-hydroxy-2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-N,2-dimethylpropanamide.

What is the SMILES notation for (2S)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[3-hydroxy-2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-N,2-dimethylpropanamide?

The canonical SMILES for (2S)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[3-hydroxy-2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-N,2-dimethylpropanamide is CNC(=O)C(C)(CO)NCc1cc(Br)c(OCc2cccc(-c3cccc(COc4nc(OC)c(CN[C@@](C)(CO)C(=O)NC)cc4Br)c3C)c2C)nc1OC.

What is the InChIKey of (2S)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[3-hydroxy-2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-N,2-dimethylpropanamide?

The InChIKey is FRDKCJPHWOFDCY-KLBOFATRSA-N. The full InChI is InChI=1S/C40H50Br2N6O8/c1-23-25(19-55-35-31(41)15-27(33(47-35)53-7)17-45-39(3,21-49)37(51)43-5)11-9-13-29(23)30-14-10-12-26(24(30)2)20-56-36-32(42)16-28(34(48-36)54-8)18-46-40(4,22-50)38(52)44-6/h9-16,45-46,49-50H,17-22H2,1-8H3,(H,43,51)(H,44,52)/t39-,40?/m0/s1.

What are the key properties of (2S)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[3-hydroxy-2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-N,2-dimethylpropanamide?

(2S)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[3-hydroxy-2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-N,2-dimethylpropanamide has a molecular weight of 902.68 g/mol, XLogP of 4.63, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[3-hydroxy-2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-N,2-dimethylpropanamide is sourced from PubChem (CID 167160356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).