(3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-cyclopropyl-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-cyclopropyl-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C44H54N4O9 — CID 163918620

About (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-cyclopropyl-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-cyclopropyl-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-cyclopropyl-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-cyclopropyl-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 163918620) has the molecular formula C44H54N4O9 and a molecular weight of 782.94 g/mol. Its IUPAC name is (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-cyclopropyl-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-cyclopropyl-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-cyclopropyl-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-cyclopropyl-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 163918620
• Molecular Formula: C44H54N4O9
• Molecular Weight: 782.94 g/mol
• Exact Mass: 782.39
• IUPAC Name: (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-cyclopropyl-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-cyclopropyl-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CNC[C@@H](O)CC(=O)O)cc4C4CC4)c3C)c2C)c(C2CC2)cc1CNCCCC(=O)O
• InChI: InChI=1S/C44H54N4O9/c1-26-30(24-56-43-37(28-13-14-28)18-32(41(47-43)54-3)21-45-17-7-12-39(50)51)8-5-10-35(26)36-11-6-9-31(27(36)2)25-57-44-38(29-15-16-29)19-33(42(48-44)55-4)22-46-23-34(49)20-40(52)53/h5-6,8-11,18-19,28-29,34,45-46,49H,7,12-17,20-25H2,1-4H3,(H,50,51)(H,52,53)/t34-/m0/s1
• InChIKey: QYMBDUWFCTWNNM-UMSFTDKQSA-N
• XLogP: 6.57
• TPSA: 181.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.94
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-cyclopropyl-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-cyclopropyl-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-cyclopropyl-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-cyclopropyl-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 163918620) is (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-cyclopropyl-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-cyclopropyl-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-cyclopropyl-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-cyclopropyl-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-cyclopropyl-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-cyclopropyl-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CNC[C@@H](O)CC(=O)O)cc4C4CC4)c3C)c2C)c(C2CC2)cc1CNCCCC(=O)O.

What is the InChIKey of (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-cyclopropyl-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-cyclopropyl-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is QYMBDUWFCTWNNM-UMSFTDKQSA-N. The full InChI is InChI=1S/C44H54N4O9/c1-26-30(24-56-43-37(28-13-14-28)18-32(41(47-43)54-3)21-45-17-7-12-39(50)51)8-5-10-35(26)36-11-6-9-31(27(36)2)25-57-44-38(29-15-16-29)19-33(42(48-44)55-4)22-46-23-34(49)20-40(52)53/h5-6,8-11,18-19,28-29,34,45-46,49H,7,12-17,20-25H2,1-4H3,(H,50,51)(H,52,53)/t34-/m0/s1.

What are the key properties of (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-cyclopropyl-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-cyclopropyl-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

(3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-cyclopropyl-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-cyclopropyl-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 782.94 g/mol, XLogP of 6.57, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-cyclopropyl-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-cyclopropyl-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 163918620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).