2-methyl-5-[[6,7,8-tris(4-carboxypent-1-enylsulfamoyl)-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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]sulfonylamino]pent-4-enoic acid

C56H56N12O16S4 — CID 136660257

About 2-methyl-5-[[6,7,8-tris(4-carboxypent-1-enylsulfamoyl)-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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]sulfonylamino]pent-4-enoic acid

2-methyl-5-[[6,7,8-tris(4-carboxypent-1-enylsulfamoyl)-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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]sulfonylamino]pent-4-enoic acid (PubChem CID 136660257) has the molecular formula C56H56N12O16S4 and a molecular weight of 1281.40 g/mol. Its IUPAC name is 2-methyl-5-[[6,7,8-tris(4-carboxypent-1-enylsulfamoyl)-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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]sulfonylamino]pent-4-enoic acid.

Molecular Properties

• Compound Name: 2-methyl-5-[[6,7,8-tris(4-carboxypent-1-enylsulfamoyl)-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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]sulfonylamino]pent-4-enoic acid
• PubChem CID: 136660257
• Molecular Formula: C56H56N12O16S4
• Molecular Weight: 1281.40 g/mol
• Exact Mass: 1280.28
• IUPAC Name: 2-methyl-5-[[6,7,8-tris(4-carboxypent-1-enylsulfamoyl)-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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]sulfonylamino]pent-4-enoic acid
• SMILES: CC(CC=CNS(=O)(=O)c1c(S(=O)(=O)NC=CCC(C)C(=O)O)c(S(=O)(=O)NC=CCC(C)C(=O)O)c2c3[nH]c(c2c1S(=O)(=O)NC=CCC(C)C(=O)O)=Nc1[nH]c(c2ccccc12)N=c1[nH]c(c2ccccc12)=Nc1[nH]c(c2ccccc12)N=3)C(=O)O
• InChI: InChI=1S/C56H56N12O16S4/c1-29(53(69)70)15-11-25-57-85(77,78)41-39-40(42(86(79,80)58-26-12-16-30(2)54(71)72)44(88(83,84)60-28-14-18-32(4)56(75)76)43(41)87(81,82)59-27-13-17-31(3)55(73)74)52-67-50-38-24-10-8-22-36(38)48(65-50)63-46-34-20-6-5-19-33(34)45(61-46)62-47-35-21-7-9-23-37(35)49(64-47)66-51(39)68-52/h5-14,19-32,57-60H,15-18H2,1-4H3,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H4,61,62,63,64,65,66,67,68)
• InChIKey: LGUZXMNFTKFYCJ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 446.48 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1281.40
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[6,7,8-tris(4-carboxypent-1-enylsulfamoyl)-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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]sulfonylamino]pent-4-enoic acid?

The IUPAC name of 2-methyl-5-[[6,7,8-tris(4-carboxypent-1-enylsulfamoyl)-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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]sulfonylamino]pent-4-enoic acid (CID 136660257) is 2-methyl-5-[[6,7,8-tris(4-carboxypent-1-enylsulfamoyl)-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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]sulfonylamino]pent-4-enoic acid.

What is the SMILES notation for 2-methyl-5-[[6,7,8-tris(4-carboxypent-1-enylsulfamoyl)-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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]sulfonylamino]pent-4-enoic acid?

The canonical SMILES for 2-methyl-5-[[6,7,8-tris(4-carboxypent-1-enylsulfamoyl)-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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]sulfonylamino]pent-4-enoic acid is CC(CC=CNS(=O)(=O)c1c(S(=O)(=O)NC=CCC(C)C(=O)O)c(S(=O)(=O)NC=CCC(C)C(=O)O)c2c3[nH]c(c2c1S(=O)(=O)NC=CCC(C)C(=O)O)=Nc1[nH]c(c2ccccc12)N=c1[nH]c(c2ccccc12)=Nc1[nH]c(c2ccccc12)N=3)C(=O)O.

What is the InChIKey of 2-methyl-5-[[6,7,8-tris(4-carboxypent-1-enylsulfamoyl)-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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]sulfonylamino]pent-4-enoic acid?

The InChIKey is LGUZXMNFTKFYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56N12O16S4/c1-29(53(69)70)15-11-25-57-85(77,78)41-39-40(42(86(79,80)58-26-12-16-30(2)54(71)72)44(88(83,84)60-28-14-18-32(4)56(75)76)43(41)87(81,82)59-27-13-17-31(3)55(73)74)52-67-50-38-24-10-8-22-36(38)48(65-50)63-46-34-20-6-5-19-33(34)45(61-46)62-47-35-21-7-9-23-37(35)49(64-47)66-51(39)68-52/h5-14,19-32,57-60H,15-18H2,1-4H3,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H4,61,62,63,64,65,66,67,68).

What are the key properties of 2-methyl-5-[[6,7,8-tris(4-carboxypent-1-enylsulfamoyl)-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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]sulfonylamino]pent-4-enoic acid?

2-methyl-5-[[6,7,8-tris(4-carboxypent-1-enylsulfamoyl)-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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]sulfonylamino]pent-4-enoic acid has a molecular weight of 1281.40 g/mol, XLogP of 5.34, 24 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[[6,7,8-tris(4-carboxypent-1-enylsulfamoyl)-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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]sulfonylamino]pent-4-enoic acid is sourced from PubChem (CID 136660257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).