N-[2-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]ethyl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanamide

C50H54N6O9 — CID 20670184

About N-[2-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]ethyl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanamide

N-[2-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]ethyl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanamide (PubChem CID 20670184) has the molecular formula C50H54N6O9 and a molecular weight of 883.01 g/mol. Its IUPAC name is N-[2-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]ethyl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanamide.

Molecular Properties

• Compound Name: N-[2-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]ethyl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanamide
• PubChem CID: 20670184
• Molecular Formula: C50H54N6O9
• Molecular Weight: 883.01 g/mol
• Exact Mass: 882.40
• IUPAC Name: N-[2-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]ethyl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanamide
• SMILES: COc1ccc(C(OCC2OC(n3cc(CCC(=O)NCCNC(=O)CCCc4ccnc(-c5cc(C)ccn5)c4)c(=O)[nH]c3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C50H54N6O9/c1-33-22-24-51-41(28-33)42-29-34(23-25-52-42)8-7-11-45(58)53-26-27-54-46(59)21-12-35-31-56(49(61)55-48(35)60)47-30-43(57)44(65-47)32-64-50(36-9-5-4-6-10-36,37-13-17-39(62-2)18-14-37)38-15-19-40(63-3)20-16-38/h4-6,9-10,13-20,22-25,28-29,31,43-44,47,57H,7-8,11-12,21,26-27,30,32H2,1-3H3,(H,53,58)(H,54,59)(H,55,60,61)
• InChIKey: RTXPZYGXSHJMBR-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 195.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.01
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]ethyl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanamide?

The IUPAC name of N-[2-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]ethyl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanamide (CID 20670184) is N-[2-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]ethyl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanamide.

What is the SMILES notation for N-[2-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]ethyl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanamide?

The canonical SMILES for N-[2-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]ethyl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanamide is COc1ccc(C(OCC2OC(n3cc(CCC(=O)NCCNC(=O)CCCc4ccnc(-c5cc(C)ccn5)c4)c(=O)[nH]c3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[2-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]ethyl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanamide?

The InChIKey is RTXPZYGXSHJMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N6O9/c1-33-22-24-51-41(28-33)42-29-34(23-25-52-42)8-7-11-45(58)53-26-27-54-46(59)21-12-35-31-56(49(61)55-48(35)60)47-30-43(57)44(65-47)32-64-50(36-9-5-4-6-10-36,37-13-17-39(62-2)18-14-37)38-15-19-40(63-3)20-16-38/h4-6,9-10,13-20,22-25,28-29,31,43-44,47,57H,7-8,11-12,21,26-27,30,32H2,1-3H3,(H,53,58)(H,54,59)(H,55,60,61).

What are the key properties of N-[2-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]ethyl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanamide?

N-[2-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]ethyl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanamide has a molecular weight of 883.01 g/mol, XLogP of 5.16, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]ethyl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanamide is sourced from PubChem (CID 20670184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).