4-[8-(3-carboxypropyl)-14-hexadecyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoic acid

C56H62N8O4 — CID 139671806

About 4-[8-(3-carboxypropyl)-14-hexadecyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoic acid

4-[8-(3-carboxypropyl)-14-hexadecyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoic acid (PubChem CID 139671806) has the molecular formula C56H62N8O4 and a molecular weight of 911.16 g/mol. Its IUPAC name is 4-[8-(3-carboxypropyl)-14-hexadecyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[8-(3-carboxypropyl)-14-hexadecyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoic acid
• PubChem CID: 139671806
• Molecular Formula: C56H62N8O4
• Molecular Weight: 911.16 g/mol
• Exact Mass: 910.49
• IUPAC Name: 4-[8-(3-carboxypropyl)-14-hexadecyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoic acid
• SMILES: CCCCCCCCCCCCCCCCc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(CCCC(=O)O)ccc(CCCC(=O)O)c41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C56H62N8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-36-24-20-31-43-46(36)54-62-53(43)60-51-40-28-17-16-27-39(40)49(58-51)57-50-41-29-18-19-30-42(41)52(59-50)61-55-47-37(25-21-32-44(65)66)34-35-38(26-22-33-45(67)68)48(47)56(63-54)64-55/h16-20,24,27-31,34-35H,2-15,21-23,25-26,32-33H2,1H3,(H,65,66)(H,67,68)(H2,57,58,59,60,61,62,63,64)
• InChIKey: BZBZMCPKHCGUQW-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 183.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.16
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-(3-carboxypropyl)-14-hexadecyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoic acid?

The IUPAC name of 4-[8-(3-carboxypropyl)-14-hexadecyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoic acid (CID 139671806) is 4-[8-(3-carboxypropyl)-14-hexadecyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoic acid.

What is the SMILES notation for 4-[8-(3-carboxypropyl)-14-hexadecyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoic acid?

The canonical SMILES for 4-[8-(3-carboxypropyl)-14-hexadecyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoic acid is CCCCCCCCCCCCCCCCc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(CCCC(=O)O)ccc(CCCC(=O)O)c41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of 4-[8-(3-carboxypropyl)-14-hexadecyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoic acid?

The InChIKey is BZBZMCPKHCGUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62N8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-36-24-20-31-43-46(36)54-62-53(43)60-51-40-28-17-16-27-39(40)49(58-51)57-50-41-29-18-19-30-42(41)52(59-50)61-55-47-37(25-21-32-44(65)66)34-35-38(26-22-33-45(67)68)48(47)56(63-54)64-55/h16-20,24,27-31,34-35H,2-15,21-23,25-26,32-33H2,1H3,(H,65,66)(H,67,68)(H2,57,58,59,60,61,62,63,64).

What are the key properties of 4-[8-(3-carboxypropyl)-14-hexadecyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoic acid?

4-[8-(3-carboxypropyl)-14-hexadecyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoic acid has a molecular weight of 911.16 g/mol, XLogP of 13.71, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(3-carboxypropyl)-14-hexadecyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoic acid is sourced from PubChem (CID 139671806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).