3-(cyclohexylcarbamoyl)-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[[3-carboxy-5-(cyclohexylcarbamoyl)phenyl]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

C104H120N8O20 — CID 46884445

IUPAC3-(cyclohexylcarbamoyl)-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[[3-carboxy-5-(cyclohexylcarbamoyl)phenyl]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)NC4CCCCC4)c3)cc1Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)NC4CCCCC4)c3)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)NC4CCCCC4)c3)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)NC4CCCCC4)c3)cc(c1OCCCC)C2
InChIInChI=1S/C104H120N8O20/c1-5-9-33-129-89-61-37-63-43-70(94(114)110-86-54-74(50-78(58-86)102(123)124)98(118)106-82-27-19-14-20-28-82)45-65(90(63)130-34-10-6-2)39-67-47-72(96(116)112-88-56-76(52-80(60-88)104(127)128)100(120)108-84-31-23-16-24-32-84)48-68(92(67)132-36-12-8-4)40-66-46-71(95(115)111-87-55-75(51-79(59-87)103(125)126)99(119)107-83-29-21-15-22-30-83)44-64(91(66)131-35-11-7-3)38-62(89)42-69(41-61)93(113)109-85-53-73(49-77(57-85)101(121)122)97(117)105-81-25-17-13-18-26-81/h41-60,81-84H,5-40H2,1-4H3,(H,105,117)(H,106,118)(H,107,119)(H,108,120)(H,109,113)(H,110,114)(H,111,115)(H,112,116)(H,121,122)(H,123,124)(H,125,126)(H,127,128)
InChIKeyNIRNWLLNOHQYQG-UHFFFAOYSA-N
MW1802.14 g/mol
LogP19.13
Rot. Bonds36

About 3-(cyclohexylcarbamoyl)-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[[3-carboxy-5-(cyclohexylcarbamoyl)phenyl]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-(cyclohexylcarbamoyl)-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[[3-carboxy-5-(cyclohexylcarbamoyl)phenyl]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 46884445) has the molecular formula C104H120N8O20 and a molecular weight of 1802.14 g/mol. Its IUPAC name is 3-(cyclohexylcarbamoyl)-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[[3-carboxy-5-(cyclohexylcarbamoyl)phenyl]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-(cyclohexylcarbamoyl)-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[[3-carboxy-5-(cyclohexylcarbamoyl)phenyl]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 CID46884445
Molecular FormulaC104H120N8O20
Molecular Weight1802.14 g/mol
Exact Mass1800.86
IUPAC Name3-(cyclohexylcarbamoyl)-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[[3-carboxy-5-(cyclohexylcarbamoyl)phenyl]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)NC4CCCCC4)c3)cc1Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)NC4CCCCC4)c3)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)NC4CCCCC4)c3)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)NC4CCCCC4)c3)cc(c1OCCCC)C2
InChIInChI=1S/C104H120N8O20/c1-5-9-33-129-89-61-37-63-43-70(94(114)110-86-54-74(50-78(58-86)102(123)124)98(118)106-82-27-19-14-20-28-82)45-65(90(63)130-34-10-6-2)39-67-47-72(96(116)112-88-56-76(52-80(60-88)104(127)128)100(120)108-84-31-23-16-24-32-84)48-68(92(67)132-36-12-8-4)40-66-46-71(95(115)111-87-55-75(51-79(59-87)103(125)126)99(119)107-83-29-21-15-22-30-83)44-64(91(66)131-35-11-7-3)38-62(89)42-69(41-61)93(113)109-85-53-73(49-77(57-85)101(121)122)97(117)105-81-25-17-13-18-26-81/h41-60,81-84H,5-40H2,1-4H3,(H,105,117)(H,106,118)(H,107,119)(H,108,120)(H,109,113)(H,110,114)(H,111,115)(H,112,116)(H,121,122)(H,123,124)(H,125,126)(H,127,128)
InChIKeyNIRNWLLNOHQYQG-UHFFFAOYSA-N
XLogP19.13
TPSA418.92 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001802.14
LogP ≤ 519.13
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-(cyclohexylcarbamoyl)-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[[3-carboxy-5-(cyclohexylcarbamoyl)phenyl]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-(cyclohexylcarbamoyl)-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[[3-carboxy-5-(cyclohexylcarbamoyl)phenyl]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-(cyclohexylcarbamoyl)-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[[3-carboxy-5-(cyclohexylcarbamoyl)phenyl]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 46884445) is 3-(cyclohexylcarbamoyl)-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[[3-carboxy-5-(cyclohexylcarbamoyl)phenyl]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-(cyclohexylcarbamoyl)-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[[3-carboxy-5-(cyclohexylcarbamoyl)phenyl]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-(cyclohexylcarbamoyl)-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[[3-carboxy-5-(cyclohexylcarbamoyl)phenyl]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)NC4CCCCC4)c3)cc1Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)NC4CCCCC4)c3)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)NC4CCCCC4)c3)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)NC4CCCCC4)c3)cc(c1OCCCC)C2.
What is the InChIKey of 3-(cyclohexylcarbamoyl)-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[[3-carboxy-5-(cyclohexylcarbamoyl)phenyl]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 NIRNWLLNOHQYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H120N8O20/c1-5-9-33-129-89-61-37-63-43-70(94(114)110-86-54-74(50-78(58-86)102(123)124)98(118)106-82-27-19-14-20-28-82)45-65(90(63)130-34-10-6-2)39-67-47-72(96(116)112-88-56-76(52-80(60-88)104(127)128)100(120)108-84-31-23-16-24-32-84)48-68(92(67)132-36-12-8-4)40-66-46-71(95(115)111-87-55-75(51-79(59-87)103(125)126)99(119)107-83-29-21-15-22-30-83)44-64(91(66)131-35-11-7-3)38-62(89)42-69(41-61)93(113)109-85-53-73(49-77(57-85)101(121)122)97(117)105-81-25-17-13-18-26-81/h41-60,81-84H,5-40H2,1-4H3,(H,105,117)(H,106,118)(H,107,119)(H,108,120)(H,109,113)(H,110,114)(H,111,115)(H,112,116)(H,121,122)(H,123,124)(H,125,126)(H,127,128).
What are the key properties of 3-(cyclohexylcarbamoyl)-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[[3-carboxy-5-(cyclohexylcarbamoyl)phenyl]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-(cyclohexylcarbamoyl)-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[[3-carboxy-5-(cyclohexylcarbamoyl)phenyl]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 1802.14 g/mol, XLogP of 19.13, 36 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylcarbamoyl)-5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[[3-carboxy-5-(cyclohexylcarbamoyl)phenyl]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 46884445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).