2-[[6-[[3-[3-[(2E,4Z)-5-amino-3-methoxy-4-[(1-methoxypropan-2-ylamino)methyl]penta-2,4-dienyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-3-methoxypropanoic acid

C₃₇H₄₉N₅O₇ — CID 153331912

About 2-[[6-[[3-[3-[(2E,4Z)-5-amino-3-methoxy-4-[(1-methoxypropan-2-ylamino)methyl]penta-2,4-dienyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-3-methoxypropanoic acid

2-[[6-[[3-[3-[(2E,4Z)-5-amino-3-methoxy-4-[(1-methoxypropan-2-ylamino)methyl]penta-2,4-dienyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-3-methoxypropanoic acid (PubChem CID 153331912) has the molecular formula C₃₇H₄₉N₅O₇ and a molecular weight of 675.83 g/mol. Its IUPAC name is 2-[[6-[[3-[3-[(2E,4Z)-5-amino-3-methoxy-4-[(1-methoxypropan-2-ylamino)methyl]penta-2,4-dienyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-3-methoxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[[3-[3-[(2E,4Z)-5-amino-3-methoxy-4-[(1-methoxypropan-2-ylamino)methyl]penta-2,4-dienyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-3-methoxypropanoic acid
• PubChem CID: 153331912
• Molecular Formula: C₃₇H₄₉N₅O₇
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.36
• IUPAC Name: 2-[[6-[[3-[3-[(2E,4Z)-5-amino-3-methoxy-4-[(1-methoxypropan-2-ylamino)methyl]penta-2,4-dienyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-3-methoxypropanoic acid
• SMILES: COCC(C)NCC(=C/N)/C(=C\Cc1cccc(-c2cccc(NC(=O)c3cc(OC)c(CNC(COC)C(=O)O)cn3)c2C)c1C)OC
• InChI: InChI=1S/C37H49N5O7/c1-23(21-46-4)39-18-27(17-38)34(48-6)15-14-26-10-8-11-29(24(26)2)30-12-9-13-31(25(30)3)42-36(43)32-16-35(49-7)28(19-40-32)20-41-33(22-47-5)37(44)45/h8-13,15-17,19,23,33,39,41H,14,18,20-22,38H2,1-7H3,(H,42,43)(H,44,45)/b27-17-,34-15+
• InChIKey: UYKBPGOMFOSMJO-LVPXYBQMSA-N
• XLogP: 4.36
• TPSA: 166.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[3-[3-[(2E,4Z)-5-amino-3-methoxy-4-[(1-methoxypropan-2-ylamino)methyl]penta-2,4-dienyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-3-methoxypropanoic acid?

The IUPAC name of 2-[[6-[[3-[3-[(2E,4Z)-5-amino-3-methoxy-4-[(1-methoxypropan-2-ylamino)methyl]penta-2,4-dienyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-3-methoxypropanoic acid (CID 153331912) is 2-[[6-[[3-[3-[(2E,4Z)-5-amino-3-methoxy-4-[(1-methoxypropan-2-ylamino)methyl]penta-2,4-dienyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-3-methoxypropanoic acid.

What is the SMILES notation for 2-[[6-[[3-[3-[(2E,4Z)-5-amino-3-methoxy-4-[(1-methoxypropan-2-ylamino)methyl]penta-2,4-dienyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-3-methoxypropanoic acid?

The canonical SMILES for 2-[[6-[[3-[3-[(2E,4Z)-5-amino-3-methoxy-4-[(1-methoxypropan-2-ylamino)methyl]penta-2,4-dienyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-3-methoxypropanoic acid is COCC(C)NCC(=C/N)/C(=C\Cc1cccc(-c2cccc(NC(=O)c3cc(OC)c(CNC(COC)C(=O)O)cn3)c2C)c1C)OC.

What is the InChIKey of 2-[[6-[[3-[3-[(2E,4Z)-5-amino-3-methoxy-4-[(1-methoxypropan-2-ylamino)methyl]penta-2,4-dienyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-3-methoxypropanoic acid?

The InChIKey is UYKBPGOMFOSMJO-LVPXYBQMSA-N. The full InChI is InChI=1S/C37H49N5O7/c1-23(21-46-4)39-18-27(17-38)34(48-6)15-14-26-10-8-11-29(24(26)2)30-12-9-13-31(25(30)3)42-36(43)32-16-35(49-7)28(19-40-32)20-41-33(22-47-5)37(44)45/h8-13,15-17,19,23,33,39,41H,14,18,20-22,38H2,1-7H3,(H,42,43)(H,44,45)/b27-17-,34-15+.

What are the key properties of 2-[[6-[[3-[3-[(2E,4Z)-5-amino-3-methoxy-4-[(1-methoxypropan-2-ylamino)methyl]penta-2,4-dienyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-3-methoxypropanoic acid?

2-[[6-[[3-[3-[(2E,4Z)-5-amino-3-methoxy-4-[(1-methoxypropan-2-ylamino)methyl]penta-2,4-dienyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-3-methoxypropanoic acid has a molecular weight of 675.83 g/mol, XLogP of 4.36, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[3-[3-[(2E,4Z)-5-amino-3-methoxy-4-[(1-methoxypropan-2-ylamino)methyl]penta-2,4-dienyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 153331912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153331912 — identifiers, structure, computed properties (public domain)

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