4-[[(4-carboxyphenyl)methyl-[11,17,23-tris[bis[(4-carboxyphenyl)methyl]amino]-25,26,27,28-tetrakis(carboxymethoxy)-5-pentacyclo[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-dodecaenyl]amino]methyl]benzoic acid

C100H84N4O28 — CID 102051815

IUPAC4-[[(4-carboxyphenyl)methyl-[11,17,23-tris[bis[(4-carboxyphenyl)methyl]amino]-25,26,27,28-tetrakis(carboxymethoxy)-5-pentacyclo[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-dodecaenyl]amino]methyl]benzoic acid
SMILESO=C(O)COc1c2cc(N(Cc3ccc(C(=O)O)cc3)Cc3ccc(C(=O)O)cc3)cc1Cc1cc(N(Cc3ccc(C(=O)O)cc3)Cc3ccc(C(=O)O)cc3)cc(c1OCC(=O)O)Cc1cc(N(Cc3ccc(C(=O)O)cc3)Cc3ccc(C(=O)O)cc3)cc(c1OCC(=O)O)Cc1cc(N(Cc3ccc(C(=O)O)cc3)Cc3ccc(C(=O)O)cc3)cc(c1OCC(=O)O)C2
InChIInChI=1S/C100H84N4O28/c105-85(106)53-129-89-73-33-75-39-82(102(47-59-5-21-67(22-6-59)95(117)118)48-60-7-23-68(24-8-60)96(119)120)41-77(90(75)130-54-86(107)108)35-79-43-84(104(51-63-13-29-71(30-14-63)99(125)126)52-64-15-31-72(32-16-64)100(127)128)44-80(92(79)132-56-88(111)112)36-78-42-83(103(49-61-9-25-69(26-10-61)97(121)122)50-62-11-27-70(28-12-62)98(123)124)40-76(91(78)131-55-87(109)110)34-74(89)38-81(37-73)101(45-57-1-17-65(18-2-57)93(113)114)46-58-3-19-66(20-4-58)94(115)116/h1-32,37-44H,33-36,45-56H2,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)
InChIKeyPAQRMAJRYZTTMV-UHFFFAOYSA-N
MW1789.77 g/mol
LogP14.63
Rot. Bonds40

About 4-[[(4-carboxyphenyl)methyl-[11,17,23-tris[bis[(4-carboxyphenyl)methyl]amino]-25,26,27,28-tetrakis(carboxymethoxy)-5-pentacyclo[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-dodecaenyl]amino]methyl]benzoic acid

4-[[(4-carboxyphenyl)methyl-[11,17,23-tris[bis[(4-carboxyphenyl)methyl]amino]-25,26,27,28-tetrakis(carboxymethoxy)-5-pentacyclo[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-dodecaenyl]amino]methyl]benzoic acid (PubChem CID 102051815) has the molecular formula C100H84N4O28 and a molecular weight of 1789.77 g/mol. Its IUPAC name is 4-[[(4-carboxyphenyl)methyl-[11,17,23-tris[bis[(4-carboxyphenyl)methyl]amino]-25,26,27,28-tetrakis(carboxymethoxy)-5-pentacyclo[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-dodecaenyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-carboxyphenyl)methyl-[11,17,23-tris[bis[(4-carboxyphenyl)methyl]amino]-25,26,27,28-tetrakis(carboxymethoxy)-5-pentacyclo[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-dodecaenyl]amino]methyl]benzoic acid
PubChem CID102051815
Molecular FormulaC100H84N4O28
Molecular Weight1789.77 g/mol
Exact Mass1788.53
IUPAC Name4-[[(4-carboxyphenyl)methyl-[11,17,23-tris[bis[(4-carboxyphenyl)methyl]amino]-25,26,27,28-tetrakis(carboxymethoxy)-5-pentacyclo[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-dodecaenyl]amino]methyl]benzoic acid
SMILESO=C(O)COc1c2cc(N(Cc3ccc(C(=O)O)cc3)Cc3ccc(C(=O)O)cc3)cc1Cc1cc(N(Cc3ccc(C(=O)O)cc3)Cc3ccc(C(=O)O)cc3)cc(c1OCC(=O)O)Cc1cc(N(Cc3ccc(C(=O)O)cc3)Cc3ccc(C(=O)O)cc3)cc(c1OCC(=O)O)Cc1cc(N(Cc3ccc(C(=O)O)cc3)Cc3ccc(C(=O)O)cc3)cc(c1OCC(=O)O)C2
InChIInChI=1S/C100H84N4O28/c105-85(106)53-129-89-73-33-75-39-82(102(47-59-5-21-67(22-6-59)95(117)118)48-60-7-23-68(24-8-60)96(119)120)41-77(90(75)130-54-86(107)108)35-79-43-84(104(51-63-13-29-71(30-14-63)99(125)126)52-64-15-31-72(32-16-64)100(127)128)44-80(92(79)132-56-88(111)112)36-78-42-83(103(49-61-9-25-69(26-10-61)97(121)122)50-62-11-27-70(28-12-62)98(123)124)40-76(91(78)131-55-87(109)110)34-74(89)38-81(37-73)101(45-57-1-17-65(18-2-57)93(113)114)46-58-3-19-66(20-4-58)94(115)116/h1-32,37-44H,33-36,45-56H2,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)
InChIKeyPAQRMAJRYZTTMV-UHFFFAOYSA-N
XLogP14.63
TPSA497.48 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001789.77
LogP ≤ 514.63
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-[[(4-carboxyphenyl)methyl-[11,17,23-tris[bis[(4-carboxyphenyl)methyl]amino]-25,26,27,28-tetrakis(carboxymethoxy)-5-pentacyclo[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-dodecaenyl]amino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-carboxyphenyl)methyl-[11,17,23-tris[bis[(4-carboxyphenyl)methyl]amino]-25,26,27,28-tetrakis(carboxymethoxy)-5-pentacyclo[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-dodecaenyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-carboxyphenyl)methyl-[11,17,23-tris[bis[(4-carboxyphenyl)methyl]amino]-25,26,27,28-tetrakis(carboxymethoxy)-5-pentacyclo[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-dodecaenyl]amino]methyl]benzoic acid (CID 102051815) is 4-[[(4-carboxyphenyl)methyl-[11,17,23-tris[bis[(4-carboxyphenyl)methyl]amino]-25,26,27,28-tetrakis(carboxymethoxy)-5-pentacyclo[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-dodecaenyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-carboxyphenyl)methyl-[11,17,23-tris[bis[(4-carboxyphenyl)methyl]amino]-25,26,27,28-tetrakis(carboxymethoxy)-5-pentacyclo[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-dodecaenyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-carboxyphenyl)methyl-[11,17,23-tris[bis[(4-carboxyphenyl)methyl]amino]-25,26,27,28-tetrakis(carboxymethoxy)-5-pentacyclo[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-dodecaenyl]amino]methyl]benzoic acid is O=C(O)COc1c2cc(N(Cc3ccc(C(=O)O)cc3)Cc3ccc(C(=O)O)cc3)cc1Cc1cc(N(Cc3ccc(C(=O)O)cc3)Cc3ccc(C(=O)O)cc3)cc(c1OCC(=O)O)Cc1cc(N(Cc3ccc(C(=O)O)cc3)Cc3ccc(C(=O)O)cc3)cc(c1OCC(=O)O)Cc1cc(N(Cc3ccc(C(=O)O)cc3)Cc3ccc(C(=O)O)cc3)cc(c1OCC(=O)O)C2.
What is the InChIKey of 4-[[(4-carboxyphenyl)methyl-[11,17,23-tris[bis[(4-carboxyphenyl)methyl]amino]-25,26,27,28-tetrakis(carboxymethoxy)-5-pentacyclo[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-dodecaenyl]amino]methyl]benzoic acid?
The InChIKey is PAQRMAJRYZTTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H84N4O28/c105-85(106)53-129-89-73-33-75-39-82(102(47-59-5-21-67(22-6-59)95(117)118)48-60-7-23-68(24-8-60)96(119)120)41-77(90(75)130-54-86(107)108)35-79-43-84(104(51-63-13-29-71(30-14-63)99(125)126)52-64-15-31-72(32-16-64)100(127)128)44-80(92(79)132-56-88(111)112)36-78-42-83(103(49-61-9-25-69(26-10-61)97(121)122)50-62-11-27-70(28-12-62)98(123)124)40-76(91(78)131-55-87(109)110)34-74(89)38-81(37-73)101(45-57-1-17-65(18-2-57)93(113)114)46-58-3-19-66(20-4-58)94(115)116/h1-32,37-44H,33-36,45-56H2,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128).
What are the key properties of 4-[[(4-carboxyphenyl)methyl-[11,17,23-tris[bis[(4-carboxyphenyl)methyl]amino]-25,26,27,28-tetrakis(carboxymethoxy)-5-pentacyclo[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-dodecaenyl]amino]methyl]benzoic acid?
4-[[(4-carboxyphenyl)methyl-[11,17,23-tris[bis[(4-carboxyphenyl)methyl]amino]-25,26,27,28-tetrakis(carboxymethoxy)-5-pentacyclo[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-dodecaenyl]amino]methyl]benzoic acid has a molecular weight of 1789.77 g/mol, XLogP of 14.63, 40 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-carboxyphenyl)methyl-[11,17,23-tris[bis[(4-carboxyphenyl)methyl]amino]-25,26,27,28-tetrakis(carboxymethoxy)-5-pentacyclo[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-dodecaenyl]amino]methyl]benzoic acid is sourced from PubChem (CID 102051815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).