6-[[2-[2-[2-[[2-[(5-amino-5-carboxylatopentyl)amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]amino]-2-azaniumylhexanoate;gadolinium(3+)

C26H43GdN7O12- — CID 159783023

IUPAC6-[[2-[2-[2-[[2-[(5-amino-5-carboxylatopentyl)amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]amino]-2-azaniumylhexanoate;gadolinium(3+)
SMILESNC(CCCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCCCC([NH3+])C(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)[O-].[Gd+3]
InChIInChI=1S/C26H47N7O12.Gd/c27-18(25(42)43)5-1-3-7-29-20(34)13-32(16-23(38)39)11-9-31(15-22(36)37)10-12-33(17-24(40)41)14-21(35)30-8-4-2-6-19(28)26(44)45;/h18-19H,1-17,27-28H2,(H,29,34)(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);/q;+3/p-4
InChIKeyNHPISLFZZDQLFB-UHFFFAOYSA-J
MW802.92 g/mol
LogP-10.85
Rot. Bonds28

About 6-[[2-[2-[2-[[2-[(5-amino-5-carboxylatopentyl)amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]amino]-2-azaniumylhexanoate;gadolinium(3+)

6-[[2-[2-[2-[[2-[(5-amino-5-carboxylatopentyl)amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]amino]-2-azaniumylhexanoate;gadolinium(3+) (PubChem CID 159783023) has the molecular formula C26H43GdN7O12- and a molecular weight of 802.92 g/mol. Its IUPAC name is 6-[[2-[2-[2-[[2-[(5-amino-5-carboxylatopentyl)amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]amino]-2-azaniumylhexanoate;gadolinium(3+).

Molecular Properties

Compound Name6-[[2-[2-[2-[[2-[(5-amino-5-carboxylatopentyl)amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]amino]-2-azaniumylhexanoate;gadolinium(3+)
PubChem CID159783023
Molecular FormulaC26H43GdN7O12-
Molecular Weight802.92 g/mol
Exact Mass803.22
IUPAC Name6-[[2-[2-[2-[[2-[(5-amino-5-carboxylatopentyl)amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]amino]-2-azaniumylhexanoate;gadolinium(3+)
SMILESNC(CCCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCCCC([NH3+])C(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)[O-].[Gd+3]
InChIInChI=1S/C26H47N7O12.Gd/c27-18(25(42)43)5-1-3-7-29-20(34)13-32(16-23(38)39)11-9-31(15-22(36)37)10-12-33(17-24(40)41)14-21(35)30-8-4-2-6-19(28)26(44)45;/h18-19H,1-17,27-28H2,(H,29,34)(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);/q;+3/p-4
InChIKeyNHPISLFZZDQLFB-UHFFFAOYSA-J
XLogP-10.85
TPSA322.23 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.92
LogP ≤ 5-10.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-[[2-[2-[2-[[2-[(5-amino-5-carboxylatopentyl)amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]amino]-2-azaniumylhexanoate;gadolinium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[2-[2-[[2-[(5-amino-5-carboxylatopentyl)amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]amino]-2-azaniumylhexanoate;gadolinium(3+)?
The IUPAC name of 6-[[2-[2-[2-[[2-[(5-amino-5-carboxylatopentyl)amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]amino]-2-azaniumylhexanoate;gadolinium(3+) (CID 159783023) is 6-[[2-[2-[2-[[2-[(5-amino-5-carboxylatopentyl)amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]amino]-2-azaniumylhexanoate;gadolinium(3+).
What is the SMILES notation for 6-[[2-[2-[2-[[2-[(5-amino-5-carboxylatopentyl)amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]amino]-2-azaniumylhexanoate;gadolinium(3+)?
The canonical SMILES for 6-[[2-[2-[2-[[2-[(5-amino-5-carboxylatopentyl)amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]amino]-2-azaniumylhexanoate;gadolinium(3+) is NC(CCCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCCCC([NH3+])C(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)[O-].[Gd+3].
What is the InChIKey of 6-[[2-[2-[2-[[2-[(5-amino-5-carboxylatopentyl)amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]amino]-2-azaniumylhexanoate;gadolinium(3+)?
The InChIKey is NHPISLFZZDQLFB-UHFFFAOYSA-J. The full InChI is InChI=1S/C26H47N7O12.Gd/c27-18(25(42)43)5-1-3-7-29-20(34)13-32(16-23(38)39)11-9-31(15-22(36)37)10-12-33(17-24(40)41)14-21(35)30-8-4-2-6-19(28)26(44)45;/h18-19H,1-17,27-28H2,(H,29,34)(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);/q;+3/p-4.
What are the key properties of 6-[[2-[2-[2-[[2-[(5-amino-5-carboxylatopentyl)amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]amino]-2-azaniumylhexanoate;gadolinium(3+)?
6-[[2-[2-[2-[[2-[(5-amino-5-carboxylatopentyl)amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]amino]-2-azaniumylhexanoate;gadolinium(3+) has a molecular weight of 802.92 g/mol, XLogP of -10.85, 28 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[2-[2-[[2-[(5-amino-5-carboxylatopentyl)amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]amino]-2-azaniumylhexanoate;gadolinium(3+) is sourced from PubChem (CID 159783023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).