2-[3-[1-carboxy-4-[(2-hydroxy-3-oxidopropyl)amino]-4-oxobutyl]-9-[1-carboxylato-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoate;gadolinium(3+)

C35H54GdN7O15 — CID 172873714

About 2-[3-[1-carboxy-4-[(2-hydroxy-3-oxidopropyl)amino]-4-oxobutyl]-9-[1-carboxylato-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoate;gadolinium(3+)

2-[3-[1-carboxy-4-[(2-hydroxy-3-oxidopropyl)amino]-4-oxobutyl]-9-[1-carboxylato-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoate;gadolinium(3+) (PubChem CID 172873714) has the molecular formula C35H54GdN7O15 and a molecular weight of 970.10 g/mol. Its IUPAC name is 2-[3-[1-carboxy-4-[(2-hydroxy-3-oxidopropyl)amino]-4-oxobutyl]-9-[1-carboxylato-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoate;gadolinium(3+).

Molecular Properties

• Compound Name: 2-[3-[1-carboxy-4-[(2-hydroxy-3-oxidopropyl)amino]-4-oxobutyl]-9-[1-carboxylato-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoate;gadolinium(3+)
• PubChem CID: 172873714
• Molecular Formula: C35H54GdN7O15
• Molecular Weight: 970.10 g/mol
• Exact Mass: 970.29
• IUPAC Name: 2-[3-[1-carboxy-4-[(2-hydroxy-3-oxidopropyl)amino]-4-oxobutyl]-9-[1-carboxylato-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoate;gadolinium(3+)
• SMILES: O=C(CCC(C(=O)O)N1CCN(C(CCC(=O)NCC(O)CO)C(=O)[O-])CCN(C(CCC(=O)NCC(O)CO)C(=O)[O-])Cc2cccc(n2)C1)NCC(O)C[O-].[Gd+3]
• InChI: InChI=1S/C35H56N7O15.Gd/c43-19-24(46)14-36-30(49)7-4-27(33(52)53)40-10-12-41(28(34(54)55)5-8-31(50)37-15-25(47)20-44)17-22-2-1-3-23(39-22)18-42(13-11-40)29(35(56)57)6-9-32(51)38-16-26(48)21-45;/h1-3,24-29,43-44,46-48H,4-21H2,(H,36,49)(H,37,50)(H,38,51)(H,52,53)(H,54,55)(H,56,57);/q-1;+3/p-2
• InChIKey: BVEYRIUDZCWBRJ-UHFFFAOYSA-L
• XLogP: -8.19
• TPSA: 351.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.10
LogP ≤ 5	-8.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-carboxy-4-[(2-hydroxy-3-oxidopropyl)amino]-4-oxobutyl]-9-[1-carboxylato-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoate;gadolinium(3+)?

The IUPAC name of 2-[3-[1-carboxy-4-[(2-hydroxy-3-oxidopropyl)amino]-4-oxobutyl]-9-[1-carboxylato-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoate;gadolinium(3+) (CID 172873714) is 2-[3-[1-carboxy-4-[(2-hydroxy-3-oxidopropyl)amino]-4-oxobutyl]-9-[1-carboxylato-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoate;gadolinium(3+).

What is the SMILES notation for 2-[3-[1-carboxy-4-[(2-hydroxy-3-oxidopropyl)amino]-4-oxobutyl]-9-[1-carboxylato-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoate;gadolinium(3+)?

The canonical SMILES for 2-[3-[1-carboxy-4-[(2-hydroxy-3-oxidopropyl)amino]-4-oxobutyl]-9-[1-carboxylato-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoate;gadolinium(3+) is O=C(CCC(C(=O)O)N1CCN(C(CCC(=O)NCC(O)CO)C(=O)[O-])CCN(C(CCC(=O)NCC(O)CO)C(=O)[O-])Cc2cccc(n2)C1)NCC(O)C[O-].[Gd+3].

What is the InChIKey of 2-[3-[1-carboxy-4-[(2-hydroxy-3-oxidopropyl)amino]-4-oxobutyl]-9-[1-carboxylato-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoate;gadolinium(3+)?

The InChIKey is BVEYRIUDZCWBRJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H56N7O15.Gd/c43-19-24(46)14-36-30(49)7-4-27(33(52)53)40-10-12-41(28(34(54)55)5-8-31(50)37-15-25(47)20-44)17-22-2-1-3-23(39-22)18-42(13-11-40)29(35(56)57)6-9-32(51)38-16-26(48)21-45;/h1-3,24-29,43-44,46-48H,4-21H2,(H,36,49)(H,37,50)(H,38,51)(H,52,53)(H,54,55)(H,56,57);/q-1;+3/p-2.

What are the key properties of 2-[3-[1-carboxy-4-[(2-hydroxy-3-oxidopropyl)amino]-4-oxobutyl]-9-[1-carboxylato-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoate;gadolinium(3+)?

2-[3-[1-carboxy-4-[(2-hydroxy-3-oxidopropyl)amino]-4-oxobutyl]-9-[1-carboxylato-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoate;gadolinium(3+) has a molecular weight of 970.10 g/mol, XLogP of -8.19, 24 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-carboxy-4-[(2-hydroxy-3-oxidopropyl)amino]-4-oxobutyl]-9-[1-carboxylato-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoate;gadolinium(3+) is sourced from PubChem (CID 172873714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).