tert-butyl N-[3-[3-[2-amino-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]propyl]carbamate

C37H71N7O12 — CID 126498529

About tert-butyl N-[3-[3-[2-amino-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]propyl]carbamate

tert-butyl N-[3-[3-[2-amino-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]propyl]carbamate (PubChem CID 126498529) has the molecular formula C37H71N7O12 and a molecular weight of 806.01 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[2-amino-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[2-amino-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]propyl]carbamate
• PubChem CID: 126498529
• Molecular Formula: C37H71N7O12
• Molecular Weight: 806.01 g/mol
• Exact Mass: 805.52
• IUPAC Name: tert-butyl N-[3-[3-[2-amino-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCNC(=O)CCOCC(N)(COCCC(=O)NCCCNC(=O)OC(C)(C)C)COCCC(=O)NCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H71N7O12/c1-34(2,3)54-31(48)42-19-10-16-39-28(45)13-22-51-25-37(38,26-52-23-14-29(46)40-17-11-20-43-32(49)55-35(4,5)6)27-53-24-15-30(47)41-18-12-21-44-33(50)56-36(7,8)9/h10-27,38H2,1-9H3,(H,39,45)(H,40,46)(H,41,47)(H,42,48)(H,43,49)(H,44,50)
• InChIKey: ZSXJUIZPGORWEP-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 256.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.01
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 tert-butyl N-[3-[3-[2-amino-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[2-amino-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]propyl]carbamate (CID 126498529) is tert-butyl N-[3-[3-[2-amino-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[2-amino-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[2-amino-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)CCOCC(N)(COCCC(=O)NCCCNC(=O)OC(C)(C)C)COCCC(=O)NCCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[3-[2-amino-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]propyl]carbamate?

The InChIKey is ZSXJUIZPGORWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71N7O12/c1-34(2,3)54-31(48)42-19-10-16-39-28(45)13-22-51-25-37(38,26-52-23-14-29(46)40-17-11-20-43-32(49)55-35(4,5)6)27-53-24-15-30(47)41-18-12-21-44-33(50)56-36(7,8)9/h10-27,38H2,1-9H3,(H,39,45)(H,40,46)(H,41,47)(H,42,48)(H,43,49)(H,44,50).

What are the key properties of tert-butyl N-[3-[3-[2-amino-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]propyl]carbamate?

tert-butyl N-[3-[3-[2-amino-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]propyl]carbamate has a molecular weight of 806.01 g/mol, XLogP of 2.00, 27 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[2-amino-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]propyl]carbamate is sourced from PubChem (CID 126498529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).