tert-butyl N-[2-[[2-[[3-(dioctadecylamino)-3-oxopropyl]sulfanylmethyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,6-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9-oxononanoyl]amino]ethyl]carbamate

C79H151N9O13S — CID 10582365

About tert-butyl N-[2-[[2-[[3-(dioctadecylamino)-3-oxopropyl]sulfanylmethyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,6-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9-oxononanoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-[[3-(dioctadecylamino)-3-oxopropyl]sulfanylmethyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,6-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9-oxononanoyl]amino]ethyl]carbamate (PubChem CID 10582365) has the molecular formula C79H151N9O13S and a molecular weight of 1467.19 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[3-(dioctadecylamino)-3-oxopropyl]sulfanylmethyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,6-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9-oxononanoyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[[3-(dioctadecylamino)-3-oxopropyl]sulfanylmethyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,6-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9-oxononanoyl]amino]ethyl]carbamate
• PubChem CID: 10582365
• Molecular Formula: C79H151N9O13S
• Molecular Weight: 1467.19 g/mol
• Exact Mass: 1466.12
• IUPAC Name: tert-butyl N-[2-[[2-[[3-(dioctadecylamino)-3-oxopropyl]sulfanylmethyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,6-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9-oxononanoyl]amino]ethyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCSCC(CC(CC(CCC(=O)NCCNC(=O)OC(C)(C)C)C(=O)NCCNC(=O)OC(C)(C)C)C(=O)NCCNC(=O)OC(C)(C)C)C(=O)NCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C79H151N9O13S/c1-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-58-88(59-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-2)68(90)49-60-102-63-66(71(93)83-53-57-87-75(97)101-79(12,13)14)62-65(70(92)82-52-56-86-74(96)100-78(9,10)11)61-64(69(91)81-51-55-85-73(95)99-77(6,7)8)47-48-67(89)80-50-54-84-72(94)98-76(3,4)5/h64-66H,15-63H2,1-14H3,(H,80,89)(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,85,95)(H,86,96)(H,87,97)
• InChIKey: GXEXDXDFURTZGM-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 290.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 61
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1467.19
LogP ≤ 5	16.43
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 tert-butyl N-[2-[[2-[[3-(dioctadecylamino)-3-oxopropyl]sulfanylmethyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,6-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9-oxononanoyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-[[3-(dioctadecylamino)-3-oxopropyl]sulfanylmethyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,6-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9-oxononanoyl]amino]ethyl]carbamate (CID 10582365) is tert-butyl N-[2-[[2-[[3-(dioctadecylamino)-3-oxopropyl]sulfanylmethyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,6-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9-oxononanoyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[[3-(dioctadecylamino)-3-oxopropyl]sulfanylmethyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,6-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9-oxononanoyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[[3-(dioctadecylamino)-3-oxopropyl]sulfanylmethyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,6-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9-oxononanoyl]amino]ethyl]carbamate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCSCC(CC(CC(CCC(=O)NCCNC(=O)OC(C)(C)C)C(=O)NCCNC(=O)OC(C)(C)C)C(=O)NCCNC(=O)OC(C)(C)C)C(=O)NCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[2-[[3-(dioctadecylamino)-3-oxopropyl]sulfanylmethyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,6-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9-oxononanoyl]amino]ethyl]carbamate?

The InChIKey is GXEXDXDFURTZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H151N9O13S/c1-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-58-88(59-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-2)68(90)49-60-102-63-66(71(93)83-53-57-87-75(97)101-79(12,13)14)62-65(70(92)82-52-56-86-74(96)100-78(9,10)11)61-64(69(91)81-51-55-85-73(95)99-77(6,7)8)47-48-67(89)80-50-54-84-72(94)98-76(3,4)5/h64-66H,15-63H2,1-14H3,(H,80,89)(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,85,95)(H,86,96)(H,87,97).

What are the key properties of tert-butyl N-[2-[[2-[[3-(dioctadecylamino)-3-oxopropyl]sulfanylmethyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,6-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9-oxononanoyl]amino]ethyl]carbamate?

tert-butyl N-[2-[[2-[[3-(dioctadecylamino)-3-oxopropyl]sulfanylmethyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,6-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9-oxononanoyl]amino]ethyl]carbamate has a molecular weight of 1467.19 g/mol, XLogP of 16.43, 61 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[[3-(dioctadecylamino)-3-oxopropyl]sulfanylmethyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,6-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9-oxononanoyl]amino]ethyl]carbamate is sourced from PubChem (CID 10582365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).