N-[2-[[5,11,17,23-tetratert-butyl-27-[2-(naphthalene-1-carbonylamino)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide

C72H82N2O6S4 — CID 56837733

IUPACN-[2-[[5,11,17,23-tetratert-butyl-27-[2-(naphthalene-1-carbonylamino)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide
SMILESCCCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1cccc3ccccc13)Sc1cc(C(C)(C)C)cc(c1OCCC)Sc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1cccc3ccccc13)S2
InChIInChI=1S/C72H82N2O6S4/c1-15-33-77-63-55-37-47(69(3,4)5)38-56(63)82-60-42-50(72(12,13)14)44-62(66(60)80-36-32-74-68(76)54-30-22-26-46-24-18-20-28-52(46)54)84-58-40-48(70(6,7)8)39-57(64(58)78-34-16-2)83-61-43-49(71(9,10)11)41-59(81-55)65(61)79-35-31-73-67(75)53-29-21-25-45-23-17-19-27-51(45)53/h17-30,37-44H,15-16,31-36H2,1-14H3,(H,73,75)(H,74,76)
InChIKeyAJHUUDNCFACPEW-UHFFFAOYSA-N
MW1199.72 g/mol
LogP19.30
Rot. Bonds16

About N-[2-[[5,11,17,23-tetratert-butyl-27-[2-(naphthalene-1-carbonylamino)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide

N-[2-[[5,11,17,23-tetratert-butyl-27-[2-(naphthalene-1-carbonylamino)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide (PubChem CID 56837733) has the molecular formula C72H82N2O6S4 and a molecular weight of 1199.72 g/mol. Its IUPAC name is N-[2-[[5,11,17,23-tetratert-butyl-27-[2-(naphthalene-1-carbonylamino)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[5,11,17,23-tetratert-butyl-27-[2-(naphthalene-1-carbonylamino)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide
PubChem CID56837733
Molecular FormulaC72H82N2O6S4
Molecular Weight1199.72 g/mol
Exact Mass1198.51
IUPAC NameN-[2-[[5,11,17,23-tetratert-butyl-27-[2-(naphthalene-1-carbonylamino)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide
SMILESCCCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1cccc3ccccc13)Sc1cc(C(C)(C)C)cc(c1OCCC)Sc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1cccc3ccccc13)S2
InChIInChI=1S/C72H82N2O6S4/c1-15-33-77-63-55-37-47(69(3,4)5)38-56(63)82-60-42-50(72(12,13)14)44-62(66(60)80-36-32-74-68(76)54-30-22-26-46-24-18-20-28-52(46)54)84-58-40-48(70(6,7)8)39-57(64(58)78-34-16-2)83-61-43-49(71(9,10)11)41-59(81-55)65(61)79-35-31-73-67(75)53-29-21-25-45-23-17-19-27-51(45)53/h17-30,37-44H,15-16,31-36H2,1-14H3,(H,73,75)(H,74,76)
InChIKeyAJHUUDNCFACPEW-UHFFFAOYSA-N
XLogP19.30
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.72
LogP ≤ 519.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[[5,11,17,23-tetratert-butyl-27-[2-(naphthalene-1-carbonylamino)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5,11,17,23-tetratert-butyl-27-[2-(naphthalene-1-carbonylamino)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide?
The IUPAC name of N-[2-[[5,11,17,23-tetratert-butyl-27-[2-(naphthalene-1-carbonylamino)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide (CID 56837733) is N-[2-[[5,11,17,23-tetratert-butyl-27-[2-(naphthalene-1-carbonylamino)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[2-[[5,11,17,23-tetratert-butyl-27-[2-(naphthalene-1-carbonylamino)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[2-[[5,11,17,23-tetratert-butyl-27-[2-(naphthalene-1-carbonylamino)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide is CCCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1cccc3ccccc13)Sc1cc(C(C)(C)C)cc(c1OCCC)Sc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1cccc3ccccc13)S2.
What is the InChIKey of N-[2-[[5,11,17,23-tetratert-butyl-27-[2-(naphthalene-1-carbonylamino)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide?
The InChIKey is AJHUUDNCFACPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H82N2O6S4/c1-15-33-77-63-55-37-47(69(3,4)5)38-56(63)82-60-42-50(72(12,13)14)44-62(66(60)80-36-32-74-68(76)54-30-22-26-46-24-18-20-28-52(46)54)84-58-40-48(70(6,7)8)39-57(64(58)78-34-16-2)83-61-43-49(71(9,10)11)41-59(81-55)65(61)79-35-31-73-67(75)53-29-21-25-45-23-17-19-27-51(45)53/h17-30,37-44H,15-16,31-36H2,1-14H3,(H,73,75)(H,74,76).
What are the key properties of N-[2-[[5,11,17,23-tetratert-butyl-27-[2-(naphthalene-1-carbonylamino)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide?
N-[2-[[5,11,17,23-tetratert-butyl-27-[2-(naphthalene-1-carbonylamino)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide has a molecular weight of 1199.72 g/mol, XLogP of 19.30, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5,11,17,23-tetratert-butyl-27-[2-(naphthalene-1-carbonylamino)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 56837733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).