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

C54H48Br2N8O10 — CID 159272681

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

(3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-5-isocyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-5-isocyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 159272681) has the molecular formula C54H48Br2N8O10 and a molecular weight of 1128.83 g/mol. Its IUPAC name is (3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-5-isocyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-5-isocyanophenyl)methoxy]-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-[(3-cyano-5-isocyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-5-isocyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 159272681
• Molecular Formula: C54H48Br2N8O10
• Molecular Weight: 1128.83 g/mol
• Exact Mass: 1126.19
• IUPAC Name: (3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-5-isocyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-5-isocyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: [C-]#[N+]c1cc(C#N)cc(COc2nc(OCc3cccc(-c4cccc(COc5nc(OCc6cc(C#N)cc([N+]#[C-])c6)c(CNC[C@@H](O)CC(=O)O)cc5Br)c4C)c3C)c(Br)cc2CNC[C@@H](O)CC(=O)O)c1
• InChI: InChI=1S/C54H48Br2N8O10/c1-31-37(29-73-53-47(55)17-39(23-61-25-43(65)19-49(67)68)51(63-53)71-27-35-11-33(21-57)13-41(15-35)59-3)7-5-9-45(31)46-10-6-8-38(32(46)2)30-74-54-48(56)18-40(24-62-26-44(66)20-50(69)70)52(64-54)72-28-36-12-34(22-58)14-42(16-36)60-4/h5-18,43-44,61-62,65-66H,19-20,23-30H2,1-2H3,(H,67,68)(H,69,70)/t43-,44-/m0/s1
• InChIKey: YBCBTKARTPWBPL-CXNSMIOJSA-N
• XLogP: 9.30
• TPSA: 258.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1128.83
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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-[(3-cyano-5-isocyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-5-isocyanophenyl)methoxy]-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-[(3-cyano-5-isocyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-5-isocyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 159272681) is (3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-5-isocyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-5-isocyanophenyl)methoxy]-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-[(3-cyano-5-isocyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-5-isocyanophenyl)methoxy]-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-[(3-cyano-5-isocyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-5-isocyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is [C-]#[N+]c1cc(C#N)cc(COc2nc(OCc3cccc(-c4cccc(COc5nc(OCc6cc(C#N)cc([N+]#[C-])c6)c(CNC[C@@H](O)CC(=O)O)cc5Br)c4C)c3C)c(Br)cc2CNC[C@@H](O)CC(=O)O)c1.

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

The InChIKey is YBCBTKARTPWBPL-CXNSMIOJSA-N. The full InChI is InChI=1S/C54H48Br2N8O10/c1-31-37(29-73-53-47(55)17-39(23-61-25-43(65)19-49(67)68)51(63-53)71-27-35-11-33(21-57)13-41(15-35)59-3)7-5-9-45(31)46-10-6-8-38(32(46)2)30-74-54-48(56)18-40(24-62-26-44(66)20-50(69)70)52(64-54)72-28-36-12-34(22-58)14-42(16-36)60-4/h5-18,43-44,61-62,65-66H,19-20,23-30H2,1-2H3,(H,67,68)(H,69,70)/t43-,44-/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-[(3-cyano-5-isocyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-5-isocyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

(3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-5-isocyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-5-isocyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 1128.83 g/mol, XLogP of 9.30, 25 rotatable bonds, 6 hydrogen bond donors, and 14 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-[(3-cyano-5-isocyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-5-isocyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 159272681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).