2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-13-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid;gadolinium

C44H68GdN8O18 — CID 58085150

About 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-13-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid;gadolinium

2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-13-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid;gadolinium (PubChem CID 58085150) has the molecular formula C44H68GdN8O18 and a molecular weight of 1154.32 g/mol. Its IUPAC name is 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-13-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid;gadolinium.

Molecular Properties

• Compound Name: 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-13-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid;gadolinium
• PubChem CID: 58085150
• Molecular Formula: C44H68GdN8O18
• Molecular Weight: 1154.32 g/mol
• Exact Mass: 1154.39
• IUPAC Name: 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-13-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid;gadolinium
• SMILES: CCOc1c(NCCCc2cc3nc(c2)CN(C(CCC(=O)NCC(O)CO)C(=O)O)CCN(C(CCC(=O)NCC(O)CO)C(=O)O)CCN(C(CCC(=O)NCC(O)CO)C(=O)O)C3)c(=O)c1=O.[Gd]
• InChI: InChI=1S/C44H68N8O18.Gd/c1-2-70-41-38(39(62)40(41)63)45-11-3-4-26-16-27-21-51(33(43(66)67)6-9-36(60)47-19-30(57)24-54)14-12-50(32(42(64)65)5-8-35(59)46-18-29(56)23-53)13-15-52(22-28(17-26)49-27)34(44(68)69)7-10-37(61)48-20-31(58)25-55;/h16-17,29-34,45,53-58H,2-15,18-25H2,1H3,(H,46,59)(H,47,60)(H,48,61)(H,64,65)(H,66,67)(H,68,69)
• InChIKey: POYKMEBODUFHAU-UHFFFAOYSA-N
• XLogP: -4.85
• TPSA: 398.59 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.32
LogP ≤ 5	-4.85
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-13-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid;gadolinium?

The IUPAC name of 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-13-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid;gadolinium (CID 58085150) is 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-13-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid;gadolinium.

What is the SMILES notation for 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-13-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid;gadolinium?

The canonical SMILES for 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-13-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid;gadolinium is CCOc1c(NCCCc2cc3nc(c2)CN(C(CCC(=O)NCC(O)CO)C(=O)O)CCN(C(CCC(=O)NCC(O)CO)C(=O)O)CCN(C(CCC(=O)NCC(O)CO)C(=O)O)C3)c(=O)c1=O.[Gd].

What is the InChIKey of 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-13-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid;gadolinium?

The InChIKey is POYKMEBODUFHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N8O18.Gd/c1-2-70-41-38(39(62)40(41)63)45-11-3-4-26-16-27-21-51(33(43(66)67)6-9-36(60)47-19-30(57)24-54)14-12-50(32(42(64)65)5-8-35(59)46-18-29(56)23-53)13-15-52(22-28(17-26)49-27)34(44(68)69)7-10-37(61)48-20-31(58)25-55;/h16-17,29-34,45,53-58H,2-15,18-25H2,1H3,(H,46,59)(H,47,60)(H,48,61)(H,64,65)(H,66,67)(H,68,69);.

What are the key properties of 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-13-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid;gadolinium?

2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-13-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid;gadolinium has a molecular weight of 1154.32 g/mol, XLogP of -4.85, 31 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-13-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid;gadolinium is sourced from PubChem (CID 58085150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).