[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-(3-propoxypropyl)phenyl]methyl 2,2-dimethylpropanoate

C37H55N3O8 — CID 157070886

About [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-(3-propoxypropyl)phenyl]methyl 2,2-dimethylpropanoate

[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-(3-propoxypropyl)phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 157070886) has the molecular formula C37H55N3O8 and a molecular weight of 669.86 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-(3-propoxypropyl)phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-(3-propoxypropyl)phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 157070886
• Molecular Formula: C37H55N3O8
• Molecular Weight: 669.86 g/mol
• Exact Mass: 669.40
• IUPAC Name: [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-(3-propoxypropyl)phenyl]methyl 2,2-dimethylpropanoate
• SMILES: CCCOCCCc1cc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)ccc1COC(=O)C(C)(C)C
• InChI: InChI=1S/C37H55N3O8/c1-8-20-47-21-12-13-27-23-29(16-15-28(27)24-48-36(46)37(5,6)7)38-35(45)26(4)22-30(41)34(25(2)3)39-31(42)14-10-9-11-19-40-32(43)17-18-33(40)44/h15-18,23,25-26,34H,8-14,19-22,24H2,1-7H3,(H,38,45)(H,39,42)/t26-,34+/m1/s1
• InChIKey: NPPABHDJBIDRTK-SFRLIIPVSA-N
• XLogP: 5.30
• TPSA: 148.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.86
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-(3-propoxypropyl)phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-(3-propoxypropyl)phenyl]methyl 2,2-dimethylpropanoate (CID 157070886) is [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-(3-propoxypropyl)phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-(3-propoxypropyl)phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-(3-propoxypropyl)phenyl]methyl 2,2-dimethylpropanoate is CCCOCCCc1cc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)ccc1COC(=O)C(C)(C)C.

What is the InChIKey of [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-(3-propoxypropyl)phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is NPPABHDJBIDRTK-SFRLIIPVSA-N. The full InChI is InChI=1S/C37H55N3O8/c1-8-20-47-21-12-13-27-23-29(16-15-28(27)24-48-36(46)37(5,6)7)38-35(45)26(4)22-30(41)34(25(2)3)39-31(42)14-10-9-11-19-40-32(43)17-18-33(40)44/h15-18,23,25-26,34H,8-14,19-22,24H2,1-7H3,(H,38,45)(H,39,42)/t26-,34+/m1/s1.

What are the key properties of [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-(3-propoxypropyl)phenyl]methyl 2,2-dimethylpropanoate?

[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-(3-propoxypropyl)phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 669.86 g/mol, XLogP of 5.30, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-(3-propoxypropyl)phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 157070886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).