2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]propanoic acid

C44H38N12O8 — CID 10701011

About 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]propanoic acid

2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]propanoic acid (PubChem CID 10701011) has the molecular formula C44H38N12O8 and a molecular weight of 862.86 g/mol. Its IUPAC name is 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]propanoic acid
• PubChem CID: 10701011
• Molecular Formula: C44H38N12O8
• Molecular Weight: 862.86 g/mol
• Exact Mass: 862.29
• IUPAC Name: 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]propanoic acid
• SMILES: NC(Cc1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(CC(N)C(=O)O)ccc51)c1cc(CC(N)C(=O)O)ccc41)-c1cc(CC(N)C(=O)O)ccc1-3)C(=O)O
• InChI: InChI=1S/C44H38N12O8/c45-29(41(57)58)13-17-1-5-21-25(9-17)37-49-33(21)53-38-26-10-18(14-30(46)42(59)60)2-6-22(26)35(50-38)55-40-28-12-20(16-32(48)44(63)64)4-8-24(28)36(52-40)56-39-27-11-19(15-31(47)43(61)62)3-7-23(27)34(51-39)54-37/h1-12,29-32H,13-16,45-48H2,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H2,49,50,51,52,53,54,55,56)
• InChIKey: YDJIHFGRBCPFER-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 362.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.86
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]propanoic acid?

The IUPAC name of 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]propanoic acid (CID 10701011) is 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]propanoic acid.

What is the SMILES notation for 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]propanoic acid?

The canonical SMILES for 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]propanoic acid is NC(Cc1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(CC(N)C(=O)O)ccc51)c1cc(CC(N)C(=O)O)ccc41)-c1cc(CC(N)C(=O)O)ccc1-3)C(=O)O.

What is the InChIKey of 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]propanoic acid?

The InChIKey is YDJIHFGRBCPFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N12O8/c45-29(41(57)58)13-17-1-5-21-25(9-17)37-49-33(21)53-38-26-10-18(14-30(46)42(59)60)2-6-22(26)35(50-38)55-40-28-12-20(16-32(48)44(63)64)4-8-24(28)36(52-40)56-39-27-11-19(15-31(47)43(61)62)3-7-23(27)34(51-39)54-37/h1-12,29-32H,13-16,45-48H2,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H2,49,50,51,52,53,54,55,56).

What are the key properties of 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]propanoic acid?

2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]propanoic acid has a molecular weight of 862.86 g/mol, XLogP of 2.69, 12 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]propanoic acid is sourced from PubChem (CID 10701011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).