tert-butyl N-[2-[2-[[2-(dioctadecylamino)-2-oxoethyl]disulfanyl]ethylamino]-2-oxoethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate

C72H140N6O10S2 — CID 10677952

About tert-butyl N-[2-[2-[[2-(dioctadecylamino)-2-oxoethyl]disulfanyl]ethylamino]-2-oxoethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate

tert-butyl N-[2-[2-[[2-(dioctadecylamino)-2-oxoethyl]disulfanyl]ethylamino]-2-oxoethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate (PubChem CID 10677952) has the molecular formula C72H140N6O10S2 and a molecular weight of 1314.08 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[2-(dioctadecylamino)-2-oxoethyl]disulfanyl]ethylamino]-2-oxoethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[[2-(dioctadecylamino)-2-oxoethyl]disulfanyl]ethylamino]-2-oxoethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
• PubChem CID: 10677952
• Molecular Formula: C72H140N6O10S2
• Molecular Weight: 1314.08 g/mol
• Exact Mass: 1313.01
• IUPAC Name: tert-butyl N-[2-[2-[[2-(dioctadecylamino)-2-oxoethyl]disulfanyl]ethylamino]-2-oxoethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CSSCCNC(=O)CN(CCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C72H140N6O10S2/c1-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-53-75(54-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-2)64(80)62-90-89-60-52-73-63(79)61-78(68(84)88-72(12,13)14)59-50-58-77(67(83)87-71(9,10)11)56-48-47-55-76(66(82)86-70(6,7)8)57-49-51-74-65(81)85-69(3,4)5/h15-62H2,1-14H3,(H,73,79)(H,74,81)
• InChIKey: ZVISYOBHBCUHJF-UHFFFAOYSA-N
• XLogP: 19.63
• TPSA: 176.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 55
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.08
LogP ≤ 5	19.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[2-(dioctadecylamino)-2-oxoethyl]disulfanyl]ethylamino]-2-oxoethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[[2-(dioctadecylamino)-2-oxoethyl]disulfanyl]ethylamino]-2-oxoethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate (CID 10677952) is tert-butyl N-[2-[2-[[2-(dioctadecylamino)-2-oxoethyl]disulfanyl]ethylamino]-2-oxoethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[[2-(dioctadecylamino)-2-oxoethyl]disulfanyl]ethylamino]-2-oxoethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[[2-(dioctadecylamino)-2-oxoethyl]disulfanyl]ethylamino]-2-oxoethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CSSCCNC(=O)CN(CCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[2-[[2-(dioctadecylamino)-2-oxoethyl]disulfanyl]ethylamino]-2-oxoethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate?

The InChIKey is ZVISYOBHBCUHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H140N6O10S2/c1-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-53-75(54-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-2)64(80)62-90-89-60-52-73-63(79)61-78(68(84)88-72(12,13)14)59-50-58-77(67(83)87-71(9,10)11)56-48-47-55-76(66(82)86-70(6,7)8)57-49-51-74-65(81)85-69(3,4)5/h15-62H2,1-14H3,(H,73,79)(H,74,81).

What are the key properties of tert-butyl N-[2-[2-[[2-(dioctadecylamino)-2-oxoethyl]disulfanyl]ethylamino]-2-oxoethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate?

tert-butyl N-[2-[2-[[2-(dioctadecylamino)-2-oxoethyl]disulfanyl]ethylamino]-2-oxoethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate has a molecular weight of 1314.08 g/mol, XLogP of 19.63, 55 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[[2-(dioctadecylamino)-2-oxoethyl]disulfanyl]ethylamino]-2-oxoethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate is sourced from PubChem (CID 10677952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).