2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexakis-decyl-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

C100H150N8O4 — CID 139671807

IUPAC2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexakis-decyl-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
SMILESCCCCCCCCCCc1c2c(cc(C(CC)C(=O)O)c1C(CC)C(=O)O)-c1nc-2nc2[nH]c(nc3nc(nc4c5ccccc5c(n1)n4CCCCCCCCCC)-c1ccccc1-3)c1c(CCCCCCCCCC)c(CCCCCCCCCC)c(CCCCCCCCCC)c(CCCCCCCCCC)c21
InChIInChI=1S/C100H150N8O4/c1-9-17-23-29-35-41-47-53-63-76-77(64-54-48-42-36-30-24-18-10-2)79(66-56-50-44-38-32-26-20-12-4)90-89(78(76)65-55-49-43-37-31-25-19-11-3)95-102-91-80-67-58-59-68-81(80)92(101-91)106-97-82-69-60-61-70-83(82)98(108(97)72-62-52-46-40-34-28-22-14-6)107-93-86-73-85(74(15-7)99(109)110)87(75(16-8)100(111)112)84(71-57-51-45-39-33-27-21-13-5)88(86)94(103-93)104-96(90)105-95/h58-61,67-70,73-75H,9-57,62-66,71-72H2,1-8H3,(H,109,110)(H,111,112)(H,101,102,103,104,105,106,107)
InChIKeyLVQPPTMRKPFBEF-UHFFFAOYSA-N
MW1528.35 g/mol
LogP30.06
Rot. Bonds60

About 2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexakis-decyl-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-hexakis-decyl-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 139671807) has the molecular formula C100H150N8O4 and a molecular weight of 1528.35 g/mol. Its IUPAC name is 2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexakis-decyl-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-hexakis-decyl-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 CID139671807
Molecular FormulaC100H150N8O4
Molecular Weight1528.35 g/mol
Exact Mass1527.18
IUPAC Name2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexakis-decyl-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
SMILESCCCCCCCCCCc1c2c(cc(C(CC)C(=O)O)c1C(CC)C(=O)O)-c1nc-2nc2[nH]c(nc3nc(nc4c5ccccc5c(n1)n4CCCCCCCCCC)-c1ccccc1-3)c1c(CCCCCCCCCC)c(CCCCCCCCCC)c(CCCCCCCCCC)c(CCCCCCCCCC)c21
InChIInChI=1S/C100H150N8O4/c1-9-17-23-29-35-41-47-53-63-76-77(64-54-48-42-36-30-24-18-10-2)79(66-56-50-44-38-32-26-20-12-4)90-89(78(76)65-55-49-43-37-31-25-19-11-3)95-102-91-80-67-58-59-68-81(80)92(101-91)106-97-82-69-60-61-70-83(82)98(108(97)72-62-52-46-40-34-28-22-14-6)107-93-86-73-85(74(15-7)99(109)110)87(75(16-8)100(111)112)84(71-57-51-45-39-33-27-21-13-5)88(86)94(103-93)104-96(90)105-95/h58-61,67-70,73-75H,9-57,62-66,71-72H2,1-8H3,(H,109,110)(H,111,112)(H,101,102,103,104,105,106,107)
InChIKeyLVQPPTMRKPFBEF-UHFFFAOYSA-N
XLogP30.06
TPSA172.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds60
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001528.35
LogP ≤ 530.06
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-hexakis-decyl-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-hexakis-decyl-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-hexakis-decyl-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 139671807) is 2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexakis-decyl-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-hexakis-decyl-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-hexakis-decyl-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 CCCCCCCCCCc1c2c(cc(C(CC)C(=O)O)c1C(CC)C(=O)O)-c1nc-2nc2[nH]c(nc3nc(nc4c5ccccc5c(n1)n4CCCCCCCCCC)-c1ccccc1-3)c1c(CCCCCCCCCC)c(CCCCCCCCCC)c(CCCCCCCCCC)c(CCCCCCCCCC)c21.
What is the InChIKey of 2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexakis-decyl-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 LVQPPTMRKPFBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H150N8O4/c1-9-17-23-29-35-41-47-53-63-76-77(64-54-48-42-36-30-24-18-10-2)79(66-56-50-44-38-32-26-20-12-4)90-89(78(76)65-55-49-43-37-31-25-19-11-3)95-102-91-80-67-58-59-68-81(80)92(101-91)106-97-82-69-60-61-70-83(82)98(108(97)72-62-52-46-40-34-28-22-14-6)107-93-86-73-85(74(15-7)99(109)110)87(75(16-8)100(111)112)84(71-57-51-45-39-33-27-21-13-5)88(86)94(103-93)104-96(90)105-95/h58-61,67-70,73-75H,9-57,62-66,71-72H2,1-8H3,(H,109,110)(H,111,112)(H,101,102,103,104,105,106,107).
What are the key properties of 2-[7-(1-carboxypropyl)-8,14,15,16,17,37-hexakis-decyl-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-hexakis-decyl-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 1528.35 g/mol, XLogP of 30.06, 60 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-hexakis-decyl-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 139671807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).