(3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-prop-2-enoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-prop-2-enoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C42H48Br2N4O10 — CID 140933602

About (3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-prop-2-enoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-prop-2-enoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-prop-2-enoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-prop-2-enoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 140933602) has the molecular formula C42H48Br2N4O10 and a molecular weight of 928.67 g/mol. Its IUPAC name is (3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-prop-2-enoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-prop-2-enoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-prop-2-enoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-prop-2-enoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 140933602
• Molecular Formula: C42H48Br2N4O10
• Molecular Weight: 928.67 g/mol
• Exact Mass: 926.17
• IUPAC Name: (3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-prop-2-enoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-prop-2-enoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: C=CCOc1nc(OCc2cccc(-c3cccc(COc4nc(OCC=C)c(CNC[C@@H](O)CC(=O)O)cc4Br)c3C)c2C)c(Br)cc1CNC[C@@H](O)CC(=O)O
• InChI: InChI=1S/C42H48Br2N4O10/c1-5-13-55-39-29(19-45-21-31(49)17-37(51)52)15-35(43)41(47-39)57-23-27-9-7-11-33(25(27)3)34-12-8-10-28(26(34)4)24-58-42-36(44)16-30(40(48-42)56-14-6-2)20-46-22-32(50)18-38(53)54/h5-12,15-16,31-32,45-46,49-50H,1-2,13-14,17-24H2,3-4H3,(H,51,52)(H,53,54)/t31-,32-/m0/s1
• InChIKey: CSSYNNIEXFXQBX-ACHIHNKUSA-N
• XLogP: 6.42
• TPSA: 201.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	928.67
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-prop-2-enoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-prop-2-enoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-prop-2-enoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-prop-2-enoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 140933602) is (3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-prop-2-enoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-prop-2-enoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-prop-2-enoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-prop-2-enoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-prop-2-enoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-prop-2-enoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is C=CCOc1nc(OCc2cccc(-c3cccc(COc4nc(OCC=C)c(CNC[C@@H](O)CC(=O)O)cc4Br)c3C)c2C)c(Br)cc1CNC[C@@H](O)CC(=O)O.

What is the InChIKey of (3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-prop-2-enoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-prop-2-enoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is CSSYNNIEXFXQBX-ACHIHNKUSA-N. The full InChI is InChI=1S/C42H48Br2N4O10/c1-5-13-55-39-29(19-45-21-31(49)17-37(51)52)15-35(43)41(47-39)57-23-27-9-7-11-33(25(27)3)34-12-8-10-28(26(34)4)24-58-42-36(44)16-30(40(48-42)56-14-6-2)20-46-22-32(50)18-38(53)54/h5-12,15-16,31-32,45-46,49-50H,1-2,13-14,17-24H2,3-4H3,(H,51,52)(H,53,54)/t31-,32-/m0/s1.

What are the key properties of (3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-prop-2-enoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-prop-2-enoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

(3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-prop-2-enoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-prop-2-enoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 928.67 g/mol, XLogP of 6.42, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-prop-2-enoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-prop-2-enoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 140933602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).