[(6S)-6-amino-3-(cyclopropylmethylcarbamoyl)-8-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl] 2-amino-3-methylbutanoate

C33H58N4O6 — CID 67594181

About [(6S)-6-amino-3-(cyclopropylmethylcarbamoyl)-8-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl] 2-amino-3-methylbutanoate

[(6S)-6-amino-3-(cyclopropylmethylcarbamoyl)-8-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl] 2-amino-3-methylbutanoate (PubChem CID 67594181) has the molecular formula C33H58N4O6 and a molecular weight of 606.85 g/mol. Its IUPAC name is [(6S)-6-amino-3-(cyclopropylmethylcarbamoyl)-8-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl] 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(6S)-6-amino-3-(cyclopropylmethylcarbamoyl)-8-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl] 2-amino-3-methylbutanoate
• PubChem CID: 67594181
• Molecular Formula: C33H58N4O6
• Molecular Weight: 606.85 g/mol
• Exact Mass: 606.44
• IUPAC Name: [(6S)-6-amino-3-(cyclopropylmethylcarbamoyl)-8-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl] 2-amino-3-methylbutanoate
• SMILES: COCCCOc1cc(CC(C[C@H](N)C(CC(C(=O)NCC2CC2)C(C)C)OC(=O)C(N)C(C)C)C(C)C)cnc1OC
• InChI: InChI=1S/C33H58N4O6/c1-20(2)25(14-24-15-29(32(41-8)37-19-24)42-13-9-12-40-7)16-27(34)28(43-33(39)30(35)22(5)6)17-26(21(3)4)31(38)36-18-23-10-11-23/h15,19-23,25-28,30H,9-14,16-18,34-35H2,1-8H3,(H,36,38)/t25?,26?,27-,28?,30?/m0/s1
• InChIKey: PXLLBTKSNYULTD-OWLKINGTSA-N
• XLogP: 4.12
• TPSA: 148.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.85
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-amino-3-(cyclopropylmethylcarbamoyl)-8-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl] 2-amino-3-methylbutanoate?

The IUPAC name of [(6S)-6-amino-3-(cyclopropylmethylcarbamoyl)-8-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl] 2-amino-3-methylbutanoate (CID 67594181) is [(6S)-6-amino-3-(cyclopropylmethylcarbamoyl)-8-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl] 2-amino-3-methylbutanoate.

What is the SMILES notation for [(6S)-6-amino-3-(cyclopropylmethylcarbamoyl)-8-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl] 2-amino-3-methylbutanoate?

The canonical SMILES for [(6S)-6-amino-3-(cyclopropylmethylcarbamoyl)-8-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl] 2-amino-3-methylbutanoate is COCCCOc1cc(CC(C[C@H](N)C(CC(C(=O)NCC2CC2)C(C)C)OC(=O)C(N)C(C)C)C(C)C)cnc1OC.

What is the InChIKey of [(6S)-6-amino-3-(cyclopropylmethylcarbamoyl)-8-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl] 2-amino-3-methylbutanoate?

The InChIKey is PXLLBTKSNYULTD-OWLKINGTSA-N. The full InChI is InChI=1S/C33H58N4O6/c1-20(2)25(14-24-15-29(32(41-8)37-19-24)42-13-9-12-40-7)16-27(34)28(43-33(39)30(35)22(5)6)17-26(21(3)4)31(38)36-18-23-10-11-23/h15,19-23,25-28,30H,9-14,16-18,34-35H2,1-8H3,(H,36,38)/t25?,26?,27-,28?,30?/m0/s1.

What are the key properties of [(6S)-6-amino-3-(cyclopropylmethylcarbamoyl)-8-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl] 2-amino-3-methylbutanoate?

[(6S)-6-amino-3-(cyclopropylmethylcarbamoyl)-8-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl] 2-amino-3-methylbutanoate has a molecular weight of 606.85 g/mol, XLogP of 4.12, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-6-amino-3-(cyclopropylmethylcarbamoyl)-8-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 67594181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).