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

C52H48Br2F2N6O10 — CID 140933718

IUPAC(3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
SMILESCc1c(COc2nc(OCc3ccc(F)c(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCc3ccc(F)c(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Br)c1C
InChIInChI=1S/C52H48Br2F2N6O10/c1-29-33(27-71-51-43(53)15-37(21-59-23-39(63)17-47(65)66)49(61-51)69-25-31-9-11-45(55)35(13-31)19-57)5-3-7-41(29)42-8-4-6-34(30(42)2)28-72-52-44(54)16-38(22-60-24-40(64)18-48(67)68)50(62-52)70-26-32-10-12-46(56)36(14-32)20-58/h3-16,39-40,59-60,63-64H,17-18,21-28H2,1-2H3,(H,65,66)(H,67,68)/t39-,40-/m0/s1
InChIKeyBAHPZWVHXVBRPL-ZAQUEYBZSA-N
MW1114.79 g/mol
LogP8.47
Rot. Bonds25

About (3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)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-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 140933718) has the molecular formula C52H48Br2F2N6O10 and a molecular weight of 1114.79 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-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)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-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
PubChem CID140933718
Molecular FormulaC52H48Br2F2N6O10
Molecular Weight1114.79 g/mol
Exact Mass1112.18
IUPAC Name(3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
SMILESCc1c(COc2nc(OCc3ccc(F)c(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCc3ccc(F)c(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Br)c1C
InChIInChI=1S/C52H48Br2F2N6O10/c1-29-33(27-71-51-43(53)15-37(21-59-23-39(63)17-47(65)66)49(61-51)69-25-31-9-11-45(55)35(13-31)19-57)5-3-7-41(29)42-8-4-6-34(30(42)2)28-72-52-44(54)16-38(22-60-24-40(64)18-48(67)68)50(62-52)70-26-32-10-12-46(56)36(14-32)20-58/h3-16,39-40,59-60,63-64H,17-18,21-28H2,1-2H3,(H,65,66)(H,67,68)/t39-,40-/m0/s1
InChIKeyBAHPZWVHXVBRPL-ZAQUEYBZSA-N
XLogP8.47
TPSA249.40 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001114.79
LogP ≤ 58.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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

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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-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)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-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 140933718) is (3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)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-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)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-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is Cc1c(COc2nc(OCc3ccc(F)c(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCc3ccc(F)c(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Br)c1C.
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-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is BAHPZWVHXVBRPL-ZAQUEYBZSA-N. The full InChI is InChI=1S/C52H48Br2F2N6O10/c1-29-33(27-71-51-43(53)15-37(21-59-23-39(63)17-47(65)66)49(61-51)69-25-31-9-11-45(55)35(13-31)19-57)5-3-7-41(29)42-8-4-6-34(30(42)2)28-72-52-44(54)16-38(22-60-24-40(64)18-48(67)68)50(62-52)70-26-32-10-12-46(56)36(14-32)20-58/h3-16,39-40,59-60,63-64H,17-18,21-28H2,1-2H3,(H,65,66)(H,67,68)/t39-,40-/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-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)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-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 1114.79 g/mol, XLogP of 8.47, 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-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 140933718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).