(3S)-3-[[4-[[3-[3-[[4-[[[(2S)-1-carboxy-3-(4-iodophenyl)propan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-(4-iodophenyl)butanoic acid

C64H58Cl2I2N6O8 — CID 134299046

About (3S)-3-[[4-[[3-[3-[[4-[[[(2S)-1-carboxy-3-(4-iodophenyl)propan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-(4-iodophenyl)butanoic acid

(3S)-3-[[4-[[3-[3-[[4-[[[(2S)-1-carboxy-3-(4-iodophenyl)propan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-(4-iodophenyl)butanoic acid (PubChem CID 134299046) has the molecular formula C64H58Cl2I2N6O8 and a molecular weight of 1363.92 g/mol. Its IUPAC name is (3S)-3-[[4-[[3-[3-[[4-[[[(2S)-1-carboxy-3-(4-iodophenyl)propan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-(4-iodophenyl)butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[4-[[3-[3-[[4-[[[(2S)-1-carboxy-3-(4-iodophenyl)propan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-(4-iodophenyl)butanoic acid
• PubChem CID: 134299046
• Molecular Formula: C64H58Cl2I2N6O8
• Molecular Weight: 1363.92 g/mol
• Exact Mass: 1362.18
• IUPAC Name: (3S)-3-[[4-[[3-[3-[[4-[[[(2S)-1-carboxy-3-(4-iodophenyl)propan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-(4-iodophenyl)butanoic acid
• SMILES: [H]/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CN[C@H](CC(=O)O)Cc6ccc(I)cc6)cc5Cl)c4C)c3C)c(Cl)cc2CN[C@H](CC(=O)O)Cc2ccc(I)cc2)c1
• InChI: InChI=1S/C64H58Cl2I2N6O8/c1-39-47(37-81-61-25-59(79-35-45-17-43(27-69)29-71-31-45)49(21-57(61)65)33-73-53(23-63(75)76)19-41-9-13-51(67)14-10-41)5-3-7-55(39)56-8-4-6-48(40(56)2)38-82-62-26-60(80-36-46-18-44(28-70)30-72-32-46)50(22-58(62)66)34-74-54(24-64(77)78)20-42-11-15-52(68)16-12-42/h3-18,21-22,25-27,29-32,53-54,69,73-74H,19-20,23-24,33-38H2,1-2H3,(H,75,76)(H,77,78)/b69-27+/t53-,54-/m0/s1
• InChIKey: JUVVGWPLXZAERT-GLRGOSFHSA-N
• XLogP: 13.81
• TPSA: 209.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.92
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[[3-[3-[[4-[[[(2S)-1-carboxy-3-(4-iodophenyl)propan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-(4-iodophenyl)butanoic acid?

The IUPAC name of (3S)-3-[[4-[[3-[3-[[4-[[[(2S)-1-carboxy-3-(4-iodophenyl)propan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-(4-iodophenyl)butanoic acid (CID 134299046) is (3S)-3-[[4-[[3-[3-[[4-[[[(2S)-1-carboxy-3-(4-iodophenyl)propan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-(4-iodophenyl)butanoic acid.

What is the SMILES notation for (3S)-3-[[4-[[3-[3-[[4-[[[(2S)-1-carboxy-3-(4-iodophenyl)propan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-(4-iodophenyl)butanoic acid?

The canonical SMILES for (3S)-3-[[4-[[3-[3-[[4-[[[(2S)-1-carboxy-3-(4-iodophenyl)propan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-(4-iodophenyl)butanoic acid is [H]/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CN[C@H](CC(=O)O)Cc6ccc(I)cc6)cc5Cl)c4C)c3C)c(Cl)cc2CN[C@H](CC(=O)O)Cc2ccc(I)cc2)c1.

What is the InChIKey of (3S)-3-[[4-[[3-[3-[[4-[[[(2S)-1-carboxy-3-(4-iodophenyl)propan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-(4-iodophenyl)butanoic acid?

The InChIKey is JUVVGWPLXZAERT-GLRGOSFHSA-N. The full InChI is InChI=1S/C64H58Cl2I2N6O8/c1-39-47(37-81-61-25-59(79-35-45-17-43(27-69)29-71-31-45)49(21-57(61)65)33-73-53(23-63(75)76)19-41-9-13-51(67)14-10-41)5-3-7-55(39)56-8-4-6-48(40(56)2)38-82-62-26-60(80-36-46-18-44(28-70)30-72-32-46)50(22-58(62)66)34-74-54(24-64(77)78)20-42-11-15-52(68)16-12-42/h3-18,21-22,25-27,29-32,53-54,69,73-74H,19-20,23-24,33-38H2,1-2H3,(H,75,76)(H,77,78)/b69-27+/t53-,54-/m0/s1.

What are the key properties of (3S)-3-[[4-[[3-[3-[[4-[[[(2S)-1-carboxy-3-(4-iodophenyl)propan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-(4-iodophenyl)butanoic acid?

(3S)-3-[[4-[[3-[3-[[4-[[[(2S)-1-carboxy-3-(4-iodophenyl)propan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-(4-iodophenyl)butanoic acid has a molecular weight of 1363.92 g/mol, XLogP of 13.81, 28 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-[[3-[3-[[4-[[[(2S)-1-carboxy-3-(4-iodophenyl)propan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-(4-iodophenyl)butanoic acid is sourced from PubChem (CID 134299046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).