(2R,4S,5S,7S)-7-[[4-(4-ethoxy-4-oxobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid

C33H55NO10 — CID 22865810

About (2R,4S,5S,7S)-7-[[4-(4-ethoxy-4-oxobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid

(2R,4S,5S,7S)-7-[[4-(4-ethoxy-4-oxobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid (PubChem CID 22865810) has the molecular formula C33H55NO10 and a molecular weight of 625.80 g/mol. Its IUPAC name is (2R,4S,5S,7S)-7-[[4-(4-ethoxy-4-oxobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid.

Molecular Properties

• Compound Name: (2R,4S,5S,7S)-7-[[4-(4-ethoxy-4-oxobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
• PubChem CID: 22865810
• Molecular Formula: C33H55NO10
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.38
• IUPAC Name: (2R,4S,5S,7S)-7-[[4-(4-ethoxy-4-oxobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
• SMILES: CCOC(=O)CCCOc1ccc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)O)C(C)C)cc1OCCCOC
• InChI: InChI=1S/C33H55NO10/c1-9-41-30(36)12-10-16-42-28-14-13-24(20-29(28)43-17-11-15-40-8)19-25(22(2)3)21-26(27(35)18-23(4)31(37)38)34-32(39)44-33(5,6)7/h13-14,20,22-23,25-27,35H,9-12,15-19,21H2,1-8H3,(H,34,39)(H,37,38)/t23-,25+,26+,27+/m1/s1
• InChIKey: IXKFLXZOPRLPIZ-BDGPUAICSA-N
• XLogP: 5.39
• TPSA: 149.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.80
LogP ≤ 5	5.39
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 (2R,4S,5S,7S)-7-[[4-(4-ethoxy-4-oxobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

The IUPAC name of (2R,4S,5S,7S)-7-[[4-(4-ethoxy-4-oxobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid (CID 22865810) is (2R,4S,5S,7S)-7-[[4-(4-ethoxy-4-oxobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid.

What is the SMILES notation for (2R,4S,5S,7S)-7-[[4-(4-ethoxy-4-oxobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

The canonical SMILES for (2R,4S,5S,7S)-7-[[4-(4-ethoxy-4-oxobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid is CCOC(=O)CCCOc1ccc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)O)C(C)C)cc1OCCCOC.

What is the InChIKey of (2R,4S,5S,7S)-7-[[4-(4-ethoxy-4-oxobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

The InChIKey is IXKFLXZOPRLPIZ-BDGPUAICSA-N. The full InChI is InChI=1S/C33H55NO10/c1-9-41-30(36)12-10-16-42-28-14-13-24(20-29(28)43-17-11-15-40-8)19-25(22(2)3)21-26(27(35)18-23(4)31(37)38)34-32(39)44-33(5,6)7/h13-14,20,22-23,25-27,35H,9-12,15-19,21H2,1-8H3,(H,34,39)(H,37,38)/t23-,25+,26+,27+/m1/s1.

What are the key properties of (2R,4S,5S,7S)-7-[[4-(4-ethoxy-4-oxobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

(2R,4S,5S,7S)-7-[[4-(4-ethoxy-4-oxobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid has a molecular weight of 625.80 g/mol, XLogP of 5.39, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S,7S)-7-[[4-(4-ethoxy-4-oxobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid is sourced from PubChem (CID 22865810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).