2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-6-yl]butanoic acid

C88H126N8O4 — CID 139671811

IUPAC2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-6-yl]butanoic acid
SMILESCCCCCCCCc1c2c(cc(C(CC)C(=O)O)c1C(CC)C(=O)O)-c1nc-2nc2[nH]c(nc3nc(nc4c5ccccc5c(n1)n4CCCCCCCC)-c1ccccc1-3)c1c(CCCCCCCC)c(CCCCCCCC)c(CCCCCCCC)c(CCCCCCCC)c21
InChIInChI=1S/C88H126N8O4/c1-9-17-23-29-35-41-51-64-65(52-42-36-30-24-18-10-2)67(54-44-38-32-26-20-12-4)78-77(66(64)53-43-37-31-25-19-11-3)83-90-79-68-55-46-47-56-69(68)80(89-79)94-85-70-57-48-49-58-71(70)86(96(85)60-50-40-34-28-22-14-6)95-81-74-61-73(62(15-7)87(97)98)75(63(16-8)88(99)100)72(59-45-39-33-27-21-13-5)76(74)82(91-81)92-84(78)93-83/h46-49,55-58,61-63H,9-45,50-54,59-60H2,1-8H3,(H,97,98)(H,99,100)(H,89,90,91,92,93,94,95)
InChIKeyZROKXSHMPJKFEO-UHFFFAOYSA-N
MW1360.03 g/mol
LogP25.37
Rot. Bonds48

About 2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-6-yl]butanoic acid

2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-6-yl]butanoic acid (PubChem CID 139671811) has the molecular formula C88H126N8O4 and a molecular weight of 1360.03 g/mol. Its IUPAC name is 2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-6-yl]butanoic acid.

Molecular Properties

Compound Name2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-6-yl]butanoic acid
PubChem CID139671811
Molecular FormulaC88H126N8O4
Molecular Weight1360.03 g/mol
Exact Mass1358.99
IUPAC Name2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-6-yl]butanoic acid
SMILESCCCCCCCCc1c2c(cc(C(CC)C(=O)O)c1C(CC)C(=O)O)-c1nc-2nc2[nH]c(nc3nc(nc4c5ccccc5c(n1)n4CCCCCCCC)-c1ccccc1-3)c1c(CCCCCCCC)c(CCCCCCCC)c(CCCCCCCC)c(CCCCCCCC)c21
InChIInChI=1S/C88H126N8O4/c1-9-17-23-29-35-41-51-64-65(52-42-36-30-24-18-10-2)67(54-44-38-32-26-20-12-4)78-77(66(64)53-43-37-31-25-19-11-3)83-90-79-68-55-46-47-56-69(68)80(89-79)94-85-70-57-48-49-58-71(70)86(96(85)60-50-40-34-28-22-14-6)95-81-74-61-73(62(15-7)87(97)98)75(63(16-8)88(99)100)72(59-45-39-33-27-21-13-5)76(74)82(91-81)92-84(78)93-83/h46-49,55-58,61-63H,9-45,50-54,59-60H2,1-8H3,(H,97,98)(H,99,100)(H,89,90,91,92,93,94,95)
InChIKeyZROKXSHMPJKFEO-UHFFFAOYSA-N
XLogP25.37
TPSA172.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds48
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001360.03
LogP ≤ 525.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-6-yl]butanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-6-yl]butanoic acid?
The IUPAC name of 2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-6-yl]butanoic acid (CID 139671811) is 2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-6-yl]butanoic acid.
What is the SMILES notation for 2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-6-yl]butanoic acid?
The canonical SMILES for 2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-6-yl]butanoic acid is CCCCCCCCc1c2c(cc(C(CC)C(=O)O)c1C(CC)C(=O)O)-c1nc-2nc2[nH]c(nc3nc(nc4c5ccccc5c(n1)n4CCCCCCCC)-c1ccccc1-3)c1c(CCCCCCCC)c(CCCCCCCC)c(CCCCCCCC)c(CCCCCCCC)c21.
What is the InChIKey of 2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-6-yl]butanoic acid?
The InChIKey is ZROKXSHMPJKFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H126N8O4/c1-9-17-23-29-35-41-51-64-65(52-42-36-30-24-18-10-2)67(54-44-38-32-26-20-12-4)78-77(66(64)53-43-37-31-25-19-11-3)83-90-79-68-55-46-47-56-69(68)80(89-79)94-85-70-57-48-49-58-71(70)86(96(85)60-50-40-34-28-22-14-6)95-81-74-61-73(62(15-7)87(97)98)75(63(16-8)88(99)100)72(59-45-39-33-27-21-13-5)76(74)82(91-81)92-84(78)93-83/h46-49,55-58,61-63H,9-45,50-54,59-60H2,1-8H3,(H,97,98)(H,99,100)(H,89,90,91,92,93,94,95).
What are the key properties of 2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-6-yl]butanoic acid?
2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-6-yl]butanoic acid has a molecular weight of 1360.03 g/mol, XLogP of 25.37, 48 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-6-yl]butanoic acid is sourced from PubChem (CID 139671811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).