[4-[(3S)-8-amino-3-[[(2S,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate

C37H52N4O9 — CID 158283747

About [4-[(3S)-8-amino-3-[[(2S,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate

[4-[(3S)-8-amino-3-[[(2S,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 158283747) has the molecular formula C37H52N4O9 and a molecular weight of 696.84 g/mol. Its IUPAC name is [4-[(3S)-8-amino-3-[[(2S,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(3S)-8-amino-3-[[(2S,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 158283747
• Molecular Formula: C37H52N4O9
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.37
• IUPAC Name: [4-[(3S)-8-amino-3-[[(2S,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: CCC[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)C[C@H](C(=O)N[C@@H](CCCCC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C
• InChI: InChI=1S/C37H52N4O9/c1-7-10-27(39-32(45)21-41-33(46)17-18-34(41)47)30(43)20-26(23(2)3)35(48)40-28(11-8-9-12-31(38)44)29(42)19-24-13-15-25(16-14-24)22-50-36(49)37(4,5)6/h13-18,23,26-28H,7-12,19-22H2,1-6H3,(H2,38,44)(H,39,45)(H,40,48)/t26-,27-,28-/m0/s1
• InChIKey: FTSNMTHRFFIAEF-KCHLEUMXSA-N
• XLogP: 2.86
• TPSA: 199.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-8-amino-3-[[(2S,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[(3S)-8-amino-3-[[(2S,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate (CID 158283747) is [4-[(3S)-8-amino-3-[[(2S,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[(3S)-8-amino-3-[[(2S,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[(3S)-8-amino-3-[[(2S,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate is CCC[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)C[C@H](C(=O)N[C@@H](CCCCC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C.

What is the InChIKey of [4-[(3S)-8-amino-3-[[(2S,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is FTSNMTHRFFIAEF-KCHLEUMXSA-N. The full InChI is InChI=1S/C37H52N4O9/c1-7-10-27(39-32(45)21-41-33(46)17-18-34(41)47)30(43)20-26(23(2)3)35(48)40-28(11-8-9-12-31(38)44)29(42)19-24-13-15-25(16-14-24)22-50-36(49)37(4,5)6/h13-18,23,26-28H,7-12,19-22H2,1-6H3,(H2,38,44)(H,39,45)(H,40,48)/t26-,27-,28-/m0/s1.

What are the key properties of [4-[(3S)-8-amino-3-[[(2S,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate?

[4-[(3S)-8-amino-3-[[(2S,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 696.84 g/mol, XLogP of 2.86, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-8-amino-3-[[(2S,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158283747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).