[2-[[1-[[2-[(3-aminocyclobutyl)methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetate

C31H42N6O9 — CID 170090614

About [2-[[1-[[2-[(3-aminocyclobutyl)methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetate

[2-[[1-[[2-[(3-aminocyclobutyl)methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetate (PubChem CID 170090614) has the molecular formula C31H42N6O9 and a molecular weight of 642.71 g/mol. Its IUPAC name is [2-[[1-[[2-[(3-aminocyclobutyl)methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetate.

Molecular Properties

• Compound Name: [2-[[1-[[2-[(3-aminocyclobutyl)methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetate
• PubChem CID: 170090614
• Molecular Formula: C31H42N6O9
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.30
• IUPAC Name: [2-[[1-[[2-[(3-aminocyclobutyl)methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetate
• SMILES: NC1CC(COCNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)COC(=O)CNC(=O)CCCCCN2C(=O)C=CC2=O)C1
• InChI: InChI=1S/C31H42N6O9/c32-23-13-22(14-23)18-45-20-35-26(39)16-34-31(44)24(15-21-7-3-1-4-8-21)36-27(40)19-46-30(43)17-33-25(38)9-5-2-6-12-37-28(41)10-11-29(37)42/h1,3-4,7-8,10-11,22-24H,2,5-6,9,12-20,32H2,(H,33,38)(H,34,44)(H,35,39)(H,36,40)
• InChIKey: AZCVWMDDWWMEFI-UHFFFAOYSA-N
• XLogP: -1.20
• TPSA: 215.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[[2-[(3-aminocyclobutyl)methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetate?

The IUPAC name of [2-[[1-[[2-[(3-aminocyclobutyl)methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetate (CID 170090614) is [2-[[1-[[2-[(3-aminocyclobutyl)methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetate.

What is the SMILES notation for [2-[[1-[[2-[(3-aminocyclobutyl)methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetate?

The canonical SMILES for [2-[[1-[[2-[(3-aminocyclobutyl)methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetate is NC1CC(COCNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)COC(=O)CNC(=O)CCCCCN2C(=O)C=CC2=O)C1.

What is the InChIKey of [2-[[1-[[2-[(3-aminocyclobutyl)methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetate?

The InChIKey is AZCVWMDDWWMEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O9/c32-23-13-22(14-23)18-45-20-35-26(39)16-34-31(44)24(15-21-7-3-1-4-8-21)36-27(40)19-46-30(43)17-33-25(38)9-5-2-6-12-37-28(41)10-11-29(37)42/h1,3-4,7-8,10-11,22-24H,2,5-6,9,12-20,32H2,(H,33,38)(H,34,44)(H,35,39)(H,36,40).

What are the key properties of [2-[[1-[[2-[(3-aminocyclobutyl)methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetate?

[2-[[1-[[2-[(3-aminocyclobutyl)methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetate has a molecular weight of 642.71 g/mol, XLogP of -1.20, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[[2-[(3-aminocyclobutyl)methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetate is sourced from PubChem (CID 170090614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).