(2S,4S,5S,7S)-5-amino-4-hydroxy-N-(7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]oxepin-5-yl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

C34H58N2O7 — CID 71068896

About (2S,4S,5S,7S)-5-amino-4-hydroxy-N-(7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]oxepin-5-yl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

(2S,4S,5S,7S)-5-amino-4-hydroxy-N-(7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]oxepin-5-yl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 71068896) has the molecular formula C34H58N2O7 and a molecular weight of 606.85 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-4-hydroxy-N-(7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]oxepin-5-yl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-N-(7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]oxepin-5-yl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 71068896
• Molecular Formula: C34H58N2O7
• Molecular Weight: 606.85 g/mol
• Exact Mass: 606.42
• IUPAC Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-N-(7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]oxepin-5-yl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC2CCOCC3CC(O)CC32)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C34H58N2O7/c1-21(2)24(14-23-8-9-32(41-6)33(15-23)43-12-7-11-40-5)17-29(35)31(38)19-27(22(3)4)34(39)36-30-10-13-42-20-25-16-26(37)18-28(25)30/h8-9,15,21-22,24-31,37-38H,7,10-14,16-20,35H2,1-6H3,(H,36,39)/t24-,25?,26?,27-,28?,29-,30?,31-/m0/s1
• InChIKey: YLPWGYJQNNOECG-YYAKUAJQSA-N
• XLogP: 3.96
• TPSA: 132.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.85
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7S)-5-amino-4-hydroxy-N-(7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]oxepin-5-yl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of (2S,4S,5S,7S)-5-amino-4-hydroxy-N-(7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]oxepin-5-yl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 71068896) is (2S,4S,5S,7S)-5-amino-4-hydroxy-N-(7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]oxepin-5-yl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S,4S,5S,7S)-5-amino-4-hydroxy-N-(7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]oxepin-5-yl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The canonical SMILES for (2S,4S,5S,7S)-5-amino-4-hydroxy-N-(7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]oxepin-5-yl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC2CCOCC3CC(O)CC32)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (2S,4S,5S,7S)-5-amino-4-hydroxy-N-(7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]oxepin-5-yl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The InChIKey is YLPWGYJQNNOECG-YYAKUAJQSA-N. The full InChI is InChI=1S/C34H58N2O7/c1-21(2)24(14-23-8-9-32(41-6)33(15-23)43-12-7-11-40-5)17-29(35)31(38)19-27(22(3)4)34(39)36-30-10-13-42-20-25-16-26(37)18-28(25)30/h8-9,15,21-22,24-31,37-38H,7,10-14,16-20,35H2,1-6H3,(H,36,39)/t24-,25?,26?,27-,28?,29-,30?,31-/m0/s1.

What are the key properties of (2S,4S,5S,7S)-5-amino-4-hydroxy-N-(7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]oxepin-5-yl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

(2S,4S,5S,7S)-5-amino-4-hydroxy-N-(7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]oxepin-5-yl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 606.85 g/mol, XLogP of 3.96, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-5-amino-4-hydroxy-N-(7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]oxepin-5-yl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 71068896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).