tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate

C45H90N10O10 — CID 102435232

About tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate

tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate (PubChem CID 102435232) has the molecular formula C45H90N10O10 and a molecular weight of 931.27 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
• PubChem CID: 102435232
• Molecular Formula: C45H90N10O10
• Molecular Weight: 931.27 g/mol
• Exact Mass: 930.68
• IUPAC Name: tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCN(CCCNC(=O)OC(C)(C)C)CC(=O)NCCCN(CCCN)CCCNC(=O)CN(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C45H90N10O10/c1-42(2,3)62-38(58)49-23-16-30-54(31-17-24-50-39(59)63-43(4,5)6)34-36(56)47-21-14-28-53(27-13-20-46)29-15-22-48-37(57)35-55(32-18-25-51-40(60)64-44(7,8)9)33-19-26-52-41(61)65-45(10,11)12/h13-35,46H2,1-12H3,(H,47,56)(H,48,57)(H,49,58)(H,50,59)(H,51,60)(H,52,61)
• InChIKey: JCXLLMLFONKRQY-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 247.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.27
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	7
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 tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate (CID 102435232) is tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(CCCNC(=O)OC(C)(C)C)CC(=O)NCCCN(CCCN)CCCNC(=O)CN(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate?

The InChIKey is JCXLLMLFONKRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H90N10O10/c1-42(2,3)62-38(58)49-23-16-30-54(31-17-24-50-39(59)63-43(4,5)6)34-36(56)47-21-14-28-53(27-13-20-46)29-15-22-48-37(57)35-55(32-18-25-51-40(60)64-44(7,8)9)33-19-26-52-41(61)65-45(10,11)12/h13-35,46H2,1-12H3,(H,47,56)(H,48,57)(H,49,58)(H,50,59)(H,51,60)(H,52,61).

What are the key properties of tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate?

tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate has a molecular weight of 931.27 g/mol, XLogP of 3.91, 31 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate is sourced from PubChem (CID 102435232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).