1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate

C35H59N3O9 — CID 69176601

About 1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate

1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate (PubChem CID 69176601) has the molecular formula C35H59N3O9 and a molecular weight of 665.87 g/mol. Its IUPAC name is 1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: 1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate
• PubChem CID: 69176601
• Molecular Formula: C35H59N3O9
• Molecular Weight: 665.87 g/mol
• Exact Mass: 665.43
• IUPAC Name: 1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)OC(=O)C(C)C)[C@@H](O)C[C@H](C(=O)NCC2CC2)C(C)C)C(C)C)cnc1OC
• InChI: InChI=1S/C35H59N3O9/c1-21(2)27(15-26-16-31(33(44-9)37-20-26)45-14-10-13-43-8)17-29(38-35(42)47-24(7)46-34(41)23(5)6)30(39)18-28(22(3)4)32(40)36-19-25-11-12-25/h16,20-25,27-30,39H,10-15,17-19H2,1-9H3,(H,36,40)(H,38,42)/t24?,27-,28-,29-,30-/m0/s1
• InChIKey: FGUGAVBWCRMGRQ-BDUWVLRXSA-N
• XLogP: 4.90
• TPSA: 154.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.87
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate?

The IUPAC name of 1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate (CID 69176601) is 1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate.

What is the SMILES notation for 1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate?

The canonical SMILES for 1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate is COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)OC(=O)C(C)C)[C@@H](O)C[C@H](C(=O)NCC2CC2)C(C)C)C(C)C)cnc1OC.

What is the InChIKey of 1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate?

The InChIKey is FGUGAVBWCRMGRQ-BDUWVLRXSA-N. The full InChI is InChI=1S/C35H59N3O9/c1-21(2)27(15-26-16-31(33(44-9)37-20-26)45-14-10-13-43-8)17-29(38-35(42)47-24(7)46-34(41)23(5)6)30(39)18-28(22(3)4)32(40)36-19-25-11-12-25/h16,20-25,27-30,39H,10-15,17-19H2,1-9H3,(H,36,40)(H,38,42)/t24?,27-,28-,29-,30-/m0/s1.

What are the key properties of 1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate?

1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate has a molecular weight of 665.87 g/mol, XLogP of 4.90, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 69176601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).