methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoate

C42H73N7O19 — CID 134573941

About methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoate

methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoate (PubChem CID 134573941) has the molecular formula C42H73N7O19 and a molecular weight of 980.08 g/mol. Its IUPAC name is methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoate
• PubChem CID: 134573941
• Molecular Formula: C42H73N7O19
• Molecular Weight: 980.08 g/mol
• Exact Mass: 979.50
• IUPAC Name: methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoate
• SMILES: COC(=O)CCNC(=O)CCOCC(COCCC(=O)NCCC(=O)OC)(COCCC(=O)NCCC(=O)OC)NC(=O)CNC(=O)CCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C42H73N7O19/c1-41(2,3)68-40(59)47-19-24-64-26-25-63-23-18-46-31(50)7-8-32(51)48-27-36(55)49-42(28-65-20-12-33(52)43-15-9-37(56)60-4,29-66-21-13-34(53)44-16-10-38(57)61-5)30-67-22-14-35(54)45-17-11-39(58)62-6/h7-30H2,1-6H3,(H,43,52)(H,44,53)(H,45,54)(H,46,50)(H,47,59)(H,48,51)(H,49,55)
• InChIKey: XAFNITBSQAKJDZ-UHFFFAOYSA-N
• XLogP: -2.33
• TPSA: 337.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.08
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoate?

The IUPAC name of methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoate (CID 134573941) is methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoate.

What is the SMILES notation for methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoate?

The canonical SMILES for methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoate is COC(=O)CCNC(=O)CCOCC(COCCC(=O)NCCC(=O)OC)(COCCC(=O)NCCC(=O)OC)NC(=O)CNC(=O)CCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoate?

The InChIKey is XAFNITBSQAKJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H73N7O19/c1-41(2,3)68-40(59)47-19-24-64-26-25-63-23-18-46-31(50)7-8-32(51)48-27-36(55)49-42(28-65-20-12-33(52)43-15-9-37(56)60-4,29-66-21-13-34(53)44-16-10-38(57)61-5)30-67-22-14-35(54)45-17-11-39(58)62-6/h7-30H2,1-6H3,(H,43,52)(H,44,53)(H,45,54)(H,46,50)(H,47,59)(H,48,51)(H,49,55).

What are the key properties of methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoate?

methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoate has a molecular weight of 980.08 g/mol, XLogP of -2.33, 39 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoate is sourced from PubChem (CID 134573941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).