3-[[(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid

C35H60N2O9 — CID 23626758

About 3-[[(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid

3-[[(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 23626758) has the molecular formula C35H60N2O9 and a molecular weight of 652.87 g/mol. Its IUPAC name is 3-[[(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid
• PubChem CID: 23626758
• Molecular Formula: C35H60N2O9
• Molecular Weight: 652.87 g/mol
• Exact Mass: 652.43
• IUPAC Name: 3-[[(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)O)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C35H60N2O9/c1-22(2)25(17-24-13-14-29(44-11)30(18-24)45-16-12-15-43-10)19-27(37-33(42)46-34(5,6)7)28(38)20-26(23(3)4)31(39)36-21-35(8,9)32(40)41/h13-14,18,22-23,25-28,38H,12,15-17,19-21H2,1-11H3,(H,36,39)(H,37,42)(H,40,41)/t25-,26-,27-,28-/m0/s1
• InChIKey: ALDMJBUGIXLLME-LJWNLINESA-N
• XLogP: 5.46
• TPSA: 152.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.87
LogP ≤ 5	5.46
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 3-[[(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[[(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid (CID 23626758) is 3-[[(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[[(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[[(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid is COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)O)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of 3-[[(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid?

The InChIKey is ALDMJBUGIXLLME-LJWNLINESA-N. The full InChI is InChI=1S/C35H60N2O9/c1-22(2)25(17-24-13-14-29(44-11)30(18-24)45-16-12-15-43-10)19-27(37-33(42)46-34(5,6)7)28(38)20-26(23(3)4)31(39)36-21-35(8,9)32(40)41/h13-14,18,22-23,25-28,38H,12,15-17,19-21H2,1-11H3,(H,36,39)(H,37,42)(H,40,41)/t25-,26-,27-,28-/m0/s1.

What are the key properties of 3-[[(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid?

3-[[(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 652.87 g/mol, XLogP of 5.46, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 23626758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).