3-phenylmethoxycarbonyl-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3-carboxy-5-phenylmethoxycarbonylphenyl)carbamoyl]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-dodecaene-5-carbonyl]amino]benzoic acid

C108H100N4O24 — CID 45028214

IUPAC3-phenylmethoxycarbonyl-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3-carboxy-5-phenylmethoxycarbonylphenyl)carbamoyl]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-dodecaene-5-carbonyl]amino]benzoic acid
SMILESCCCCOc1c2cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)OCc4ccccc4)c3)cc1Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)OCc4ccccc4)c3)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)OCc4ccccc4)c3)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)OCc4ccccc4)c3)cc(c1OCCCC)C2
InChIInChI=1S/C108H100N4O24/c1-5-9-33-129-93-69-37-71-43-78(98(114)110-90-54-82(102(119)120)50-86(58-90)106(126)134-62-66-27-19-14-20-28-66)45-73(94(71)130-34-10-6-2)39-75-47-80(100(116)112-92-56-84(104(123)124)52-88(60-92)108(128)136-64-68-31-23-16-24-32-68)48-76(96(75)132-36-12-8-4)40-74-46-79(99(115)111-91-55-83(103(121)122)51-87(59-91)107(127)135-63-67-29-21-15-22-30-67)44-72(95(74)131-35-11-7-3)38-70(93)42-77(41-69)97(113)109-89-53-81(101(117)118)49-85(57-89)105(125)133-61-65-25-17-13-18-26-65/h13-32,41-60H,5-12,33-40,61-64H2,1-4H3,(H,109,113)(H,110,114)(H,111,115)(H,112,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)
InChIKeyBTBBDKDMKHQZDO-UHFFFAOYSA-N
MW1837.99 g/mol
LogP20.31
Rot. Bonds40

About 3-phenylmethoxycarbonyl-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3-carboxy-5-phenylmethoxycarbonylphenyl)carbamoyl]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-dodecaene-5-carbonyl]amino]benzoic acid

3-phenylmethoxycarbonyl-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3-carboxy-5-phenylmethoxycarbonylphenyl)carbamoyl]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-dodecaene-5-carbonyl]amino]benzoic acid (PubChem CID 45028214) has the molecular formula C108H100N4O24 and a molecular weight of 1837.99 g/mol. Its IUPAC name is 3-phenylmethoxycarbonyl-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3-carboxy-5-phenylmethoxycarbonylphenyl)carbamoyl]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-dodecaene-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-phenylmethoxycarbonyl-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3-carboxy-5-phenylmethoxycarbonylphenyl)carbamoyl]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-dodecaene-5-carbonyl]amino]benzoic acid
PubChem CID45028214
Molecular FormulaC108H100N4O24
Molecular Weight1837.99 g/mol
Exact Mass1836.67
IUPAC Name3-phenylmethoxycarbonyl-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3-carboxy-5-phenylmethoxycarbonylphenyl)carbamoyl]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-dodecaene-5-carbonyl]amino]benzoic acid
SMILESCCCCOc1c2cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)OCc4ccccc4)c3)cc1Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)OCc4ccccc4)c3)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)OCc4ccccc4)c3)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)OCc4ccccc4)c3)cc(c1OCCCC)C2
InChIInChI=1S/C108H100N4O24/c1-5-9-33-129-93-69-37-71-43-78(98(114)110-90-54-82(102(119)120)50-86(58-90)106(126)134-62-66-27-19-14-20-28-66)45-73(94(71)130-34-10-6-2)39-75-47-80(100(116)112-92-56-84(104(123)124)52-88(60-92)108(128)136-64-68-31-23-16-24-32-68)48-76(96(75)132-36-12-8-4)40-74-46-79(99(115)111-91-55-83(103(121)122)51-87(59-91)107(127)135-63-67-29-21-15-22-30-67)44-72(95(74)131-35-11-7-3)38-70(93)42-77(41-69)97(113)109-89-53-81(101(117)118)49-85(57-89)105(125)133-61-65-25-17-13-18-26-65/h13-32,41-60H,5-12,33-40,61-64H2,1-4H3,(H,109,113)(H,110,114)(H,111,115)(H,112,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)
InChIKeyBTBBDKDMKHQZDO-UHFFFAOYSA-N
XLogP20.31
TPSA407.72 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001837.99
LogP ≤ 520.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-phenylmethoxycarbonyl-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3-carboxy-5-phenylmethoxycarbonylphenyl)carbamoyl]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-dodecaene-5-carbonyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxycarbonyl-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3-carboxy-5-phenylmethoxycarbonylphenyl)carbamoyl]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-dodecaene-5-carbonyl]amino]benzoic acid?
The IUPAC name of 3-phenylmethoxycarbonyl-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3-carboxy-5-phenylmethoxycarbonylphenyl)carbamoyl]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-dodecaene-5-carbonyl]amino]benzoic acid (CID 45028214) is 3-phenylmethoxycarbonyl-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3-carboxy-5-phenylmethoxycarbonylphenyl)carbamoyl]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-dodecaene-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-phenylmethoxycarbonyl-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3-carboxy-5-phenylmethoxycarbonylphenyl)carbamoyl]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-dodecaene-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-phenylmethoxycarbonyl-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3-carboxy-5-phenylmethoxycarbonylphenyl)carbamoyl]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-dodecaene-5-carbonyl]amino]benzoic acid is CCCCOc1c2cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)OCc4ccccc4)c3)cc1Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)OCc4ccccc4)c3)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)OCc4ccccc4)c3)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)OCc4ccccc4)c3)cc(c1OCCCC)C2.
What is the InChIKey of 3-phenylmethoxycarbonyl-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3-carboxy-5-phenylmethoxycarbonylphenyl)carbamoyl]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-dodecaene-5-carbonyl]amino]benzoic acid?
The InChIKey is BTBBDKDMKHQZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H100N4O24/c1-5-9-33-129-93-69-37-71-43-78(98(114)110-90-54-82(102(119)120)50-86(58-90)106(126)134-62-66-27-19-14-20-28-66)45-73(94(71)130-34-10-6-2)39-75-47-80(100(116)112-92-56-84(104(123)124)52-88(60-92)108(128)136-64-68-31-23-16-24-32-68)48-76(96(75)132-36-12-8-4)40-74-46-79(99(115)111-91-55-83(103(121)122)51-87(59-91)107(127)135-63-67-29-21-15-22-30-67)44-72(95(74)131-35-11-7-3)38-70(93)42-77(41-69)97(113)109-89-53-81(101(117)118)49-85(57-89)105(125)133-61-65-25-17-13-18-26-65/h13-32,41-60H,5-12,33-40,61-64H2,1-4H3,(H,109,113)(H,110,114)(H,111,115)(H,112,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124).
What are the key properties of 3-phenylmethoxycarbonyl-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3-carboxy-5-phenylmethoxycarbonylphenyl)carbamoyl]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-dodecaene-5-carbonyl]amino]benzoic acid?
3-phenylmethoxycarbonyl-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3-carboxy-5-phenylmethoxycarbonylphenyl)carbamoyl]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-dodecaene-5-carbonyl]amino]benzoic acid has a molecular weight of 1837.99 g/mol, XLogP of 20.31, 40 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxycarbonyl-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3-carboxy-5-phenylmethoxycarbonylphenyl)carbamoyl]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-dodecaene-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 45028214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).