butanedioic acid;3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetratert-butyl-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]propan-1-amine

C56H82N4O8S4 — CID 139243929

About butanedioic acid;3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetratert-butyl-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]propan-1-amine

butanedioic acid;3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetratert-butyl-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]propan-1-amine (PubChem CID 139243929) has the molecular formula C56H82N4O8S4 and a molecular weight of 1067.56 g/mol. Its IUPAC name is butanedioic acid;3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetratert-butyl-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]propan-1-amine.

Molecular Properties

• Compound Name: butanedioic acid;3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetratert-butyl-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]propan-1-amine
• PubChem CID: 139243929
• Molecular Formula: C56H82N4O8S4
• Molecular Weight: 1067.56 g/mol
• Exact Mass: 1066.50
• IUPAC Name: butanedioic acid;3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetratert-butyl-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]propan-1-amine
• SMILES: CC(C)(C)c1cc2c(OCCCN)c(c1)Sc1cc(C(C)(C)C)cc(c1OCCCN)Sc1cc(C(C)(C)C)cc(c1OCCCN)Sc1cc(C(C)(C)C)cc(c1OCCCN)S2.O=C(O)CCC(=O)O
• InChI: InChI=1S/C52H76N4O4S4.C4H6O4/c1-49(2,3)33-25-37-45(57-21-13-17-53)38(26-33)62-40-28-35(51(7,8)9)30-42(47(40)59-23-15-19-55)64-44-32-36(52(10,11)12)31-43(48(44)60-24-16-20-56)63-41-29-34(50(4,5)6)27-39(61-37)46(41)58-22-14-18-54;5-3(6)1-2-4(7)8/h25-32H,13-24,53-56H2,1-12H3;1-2H2,(H,5,6)(H,7,8)
• InChIKey: HGXIYQAHTBFOAX-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 215.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1067.56
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetratert-butyl-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]propan-1-amine?

The IUPAC name of butanedioic acid;3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetratert-butyl-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]propan-1-amine (CID 139243929) is butanedioic acid;3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetratert-butyl-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]propan-1-amine.

What is the SMILES notation for butanedioic acid;3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetratert-butyl-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]propan-1-amine?

The canonical SMILES for butanedioic acid;3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetratert-butyl-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]propan-1-amine is CC(C)(C)c1cc2c(OCCCN)c(c1)Sc1cc(C(C)(C)C)cc(c1OCCCN)Sc1cc(C(C)(C)C)cc(c1OCCCN)Sc1cc(C(C)(C)C)cc(c1OCCCN)S2.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetratert-butyl-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]propan-1-amine?

The InChIKey is HGXIYQAHTBFOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N4O4S4.C4H6O4/c1-49(2,3)33-25-37-45(57-21-13-17-53)38(26-33)62-40-28-35(51(7,8)9)30-42(47(40)59-23-15-19-55)64-44-32-36(52(10,11)12)31-43(48(44)60-24-16-20-56)63-41-29-34(50(4,5)6)27-39(61-37)46(41)58-22-14-18-54;5-3(6)1-2-4(7)8/h25-32H,13-24,53-56H2,1-12H3;1-2H2,(H,5,6)(H,7,8).

What are the key properties of butanedioic acid;3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetratert-butyl-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]propan-1-amine?

butanedioic acid;3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetratert-butyl-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]propan-1-amine has a molecular weight of 1067.56 g/mol, XLogP of 12.64, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetratert-butyl-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]propan-1-amine is sourced from PubChem (CID 139243929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).