tert-butyl N-[6-[(2-chlorophenyl)methoxycarbonylamino]-1-(dioctadecylamino)-1-oxohexan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]amino]acetyl]carbamate

C87H158ClN7O14 — CID 10749056

IUPACtert-butyl N-[6-[(2-chlorophenyl)methoxycarbonylamino]-1-(dioctadecylamino)-1-oxohexan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]amino]acetyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C(CCCCNC(=O)OCc1ccccc1Cl)N(C(=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)C(=O)OC(C)(C)C
InChIInChI=1S/C87H158ClN7O14/c1-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-52-63-91(64-53-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-2)76(97)74(60-50-51-61-89-77(98)104-71-72-58-48-49-59-73(72)88)95(82(103)109-87(15,16)17)75(96)70-94(81(102)108-86(12,13)14)69-57-68-93(80(101)107-85(9,10)11)66-55-54-65-92(79(100)106-84(6,7)8)67-56-62-90-78(99)105-83(3,4)5/h48-49,58-59,74H,18-47,50-57,60-71H2,1-17H3,(H,89,98)(H,90,99)
InChIKeyCLXAYIVHWYNJMJ-UHFFFAOYSA-N
MW1561.71 g/mol
LogP23.02
Rot. Bonds58

About tert-butyl N-[6-[(2-chlorophenyl)methoxycarbonylamino]-1-(dioctadecylamino)-1-oxohexan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]amino]acetyl]carbamate

tert-butyl N-[6-[(2-chlorophenyl)methoxycarbonylamino]-1-(dioctadecylamino)-1-oxohexan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]amino]acetyl]carbamate (PubChem CID 10749056) has the molecular formula C87H158ClN7O14 and a molecular weight of 1561.71 g/mol. Its IUPAC name is tert-butyl N-[6-[(2-chlorophenyl)methoxycarbonylamino]-1-(dioctadecylamino)-1-oxohexan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]amino]acetyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(2-chlorophenyl)methoxycarbonylamino]-1-(dioctadecylamino)-1-oxohexan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]amino]acetyl]carbamate
PubChem CID10749056
Molecular FormulaC87H158ClN7O14
Molecular Weight1561.71 g/mol
Exact Mass1560.16
IUPAC Nametert-butyl N-[6-[(2-chlorophenyl)methoxycarbonylamino]-1-(dioctadecylamino)-1-oxohexan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]amino]acetyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C(CCCCNC(=O)OCc1ccccc1Cl)N(C(=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)C(=O)OC(C)(C)C
InChIInChI=1S/C87H158ClN7O14/c1-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-52-63-91(64-53-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-2)76(97)74(60-50-51-61-89-77(98)104-71-72-58-48-49-59-73(72)88)95(82(103)109-87(15,16)17)75(96)70-94(81(102)108-86(12,13)14)69-57-68-93(80(101)107-85(9,10)11)66-55-54-65-92(79(100)106-84(6,7)8)67-56-62-90-78(99)105-83(3,4)5/h48-49,58-59,74H,18-47,50-57,60-71H2,1-17H3,(H,89,98)(H,90,99)
InChIKeyCLXAYIVHWYNJMJ-UHFFFAOYSA-N
XLogP23.02
TPSA232.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds58
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001561.71
LogP ≤ 523.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[(2-chlorophenyl)methoxycarbonylamino]-1-(dioctadecylamino)-1-oxohexan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]amino]acetyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(2-chlorophenyl)methoxycarbonylamino]-1-(dioctadecylamino)-1-oxohexan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]amino]acetyl]carbamate?
The IUPAC name of tert-butyl N-[6-[(2-chlorophenyl)methoxycarbonylamino]-1-(dioctadecylamino)-1-oxohexan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]amino]acetyl]carbamate (CID 10749056) is tert-butyl N-[6-[(2-chlorophenyl)methoxycarbonylamino]-1-(dioctadecylamino)-1-oxohexan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]amino]acetyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(2-chlorophenyl)methoxycarbonylamino]-1-(dioctadecylamino)-1-oxohexan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]amino]acetyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(2-chlorophenyl)methoxycarbonylamino]-1-(dioctadecylamino)-1-oxohexan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]amino]acetyl]carbamate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C(CCCCNC(=O)OCc1ccccc1Cl)N(C(=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)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[(2-chlorophenyl)methoxycarbonylamino]-1-(dioctadecylamino)-1-oxohexan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]amino]acetyl]carbamate?
The InChIKey is CLXAYIVHWYNJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H158ClN7O14/c1-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-52-63-91(64-53-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-2)76(97)74(60-50-51-61-89-77(98)104-71-72-58-48-49-59-73(72)88)95(82(103)109-87(15,16)17)75(96)70-94(81(102)108-86(12,13)14)69-57-68-93(80(101)107-85(9,10)11)66-55-54-65-92(79(100)106-84(6,7)8)67-56-62-90-78(99)105-83(3,4)5/h48-49,58-59,74H,18-47,50-57,60-71H2,1-17H3,(H,89,98)(H,90,99).
What are the key properties of tert-butyl N-[6-[(2-chlorophenyl)methoxycarbonylamino]-1-(dioctadecylamino)-1-oxohexan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]amino]acetyl]carbamate?
tert-butyl N-[6-[(2-chlorophenyl)methoxycarbonylamino]-1-(dioctadecylamino)-1-oxohexan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]amino]acetyl]carbamate has a molecular weight of 1561.71 g/mol, XLogP of 23.02, 58 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(2-chlorophenyl)methoxycarbonylamino]-1-(dioctadecylamino)-1-oxohexan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]amino]acetyl]carbamate is sourced from PubChem (CID 10749056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).