12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid

C49H91N7O15 — CID 90058979

About 12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid

12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid (PubChem CID 90058979) has the molecular formula C49H91N7O15 and a molecular weight of 1018.30 g/mol. Its IUPAC name is 12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid.

Molecular Properties

• Compound Name: 12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid
• PubChem CID: 90058979
• Molecular Formula: C49H91N7O15
• Molecular Weight: 1018.30 g/mol
• Exact Mass: 1017.66
• IUPAC Name: 12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)OC(C)(C)C)(COCCC(=O)NCCCNC(=O)OC(C)(C)C)NC(=O)CCCCCCCCCCC(=O)O
• InChI: InChI=1S/C49H91N7O15/c1-46(2,3)69-43(63)53-29-18-26-50-38(57)23-32-66-35-49(56-41(60)21-16-14-12-10-11-13-15-17-22-42(61)62,36-67-33-24-39(58)51-27-19-30-54-44(64)70-47(4,5)6)37-68-34-25-40(59)52-28-20-31-55-45(65)71-48(7,8)9/h10-37H2,1-9H3,(H,50,57)(H,51,58)(H,52,59)(H,53,63)(H,54,64)(H,55,65)(H,56,60)(H,61,62)
• InChIKey: WRPKTGMYIJSECL-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 296.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1018.30
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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 12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid?

The IUPAC name of 12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid (CID 90058979) is 12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid.

What is the SMILES notation for 12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid?

The canonical SMILES for 12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid is CC(C)(C)OC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)OC(C)(C)C)(COCCC(=O)NCCCNC(=O)OC(C)(C)C)NC(=O)CCCCCCCCCCC(=O)O.

What is the InChIKey of 12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid?

The InChIKey is WRPKTGMYIJSECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H91N7O15/c1-46(2,3)69-43(63)53-29-18-26-50-38(57)23-32-66-35-49(56-41(60)21-16-14-12-10-11-13-15-17-22-42(61)62,36-67-33-24-39(58)51-27-19-30-54-44(64)70-47(4,5)6)37-68-34-25-40(59)52-28-20-31-55-45(65)71-48(7,8)9/h10-37H2,1-9H3,(H,50,57)(H,51,58)(H,52,59)(H,53,63)(H,54,64)(H,55,65)(H,56,60)(H,61,62).

What are the key properties of 12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid?

12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid has a molecular weight of 1018.30 g/mol, XLogP of 5.14, 39 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid is sourced from PubChem (CID 90058979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).