3-[4-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]-10-[5-[bis(pyridin-2-ylmethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

C46H63N11O6 — CID 146900989

IUPAC3-[4-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]-10-[5-[bis(pyridin-2-ylmethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CC(=O)CCCN(Cc2ccccn2)Cc2ccccn2)CCN(CC(=O)O)CCN(CC(=O)NCCN(Cc2ccccn2)Cc2ccccn2)CC1
InChIInChI=1S/C46H63N11O6/c58-43(14-9-21-56(32-39-10-1-5-16-47-39)33-40-11-2-6-17-48-40)36-53-26-24-52(22-15-45(60)61)25-27-54(29-31-55(30-28-53)38-46(62)63)37-44(59)51-20-23-57(34-41-12-3-7-18-49-41)35-42-13-4-8-19-50-42/h1-8,10-13,16-19H,9,14-15,20-38H2,(H,51,59)(H,60,61)(H,62,63)
InChIKeyGSIOIJGBWJYBMV-UHFFFAOYSA-N
MW866.08 g/mol
LogP2.22
Rot. Bonds24

About 3-[4-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]-10-[5-[bis(pyridin-2-ylmethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

3-[4-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]-10-[5-[bis(pyridin-2-ylmethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (PubChem CID 146900989) has the molecular formula C46H63N11O6 and a molecular weight of 866.08 g/mol. Its IUPAC name is 3-[4-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]-10-[5-[bis(pyridin-2-ylmethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]-10-[5-[bis(pyridin-2-ylmethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
PubChem CID146900989
Molecular FormulaC46H63N11O6
Molecular Weight866.08 g/mol
Exact Mass865.50
IUPAC Name3-[4-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]-10-[5-[bis(pyridin-2-ylmethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CC(=O)CCCN(Cc2ccccn2)Cc2ccccn2)CCN(CC(=O)O)CCN(CC(=O)NCCN(Cc2ccccn2)Cc2ccccn2)CC1
InChIInChI=1S/C46H63N11O6/c58-43(14-9-21-56(32-39-10-1-5-16-47-39)33-40-11-2-6-17-48-40)36-53-26-24-52(22-15-45(60)61)25-27-54(29-31-55(30-28-53)38-46(62)63)37-44(59)51-20-23-57(34-41-12-3-7-18-49-41)35-42-13-4-8-19-50-42/h1-8,10-13,16-19H,9,14-15,20-38H2,(H,51,59)(H,60,61)(H,62,63)
InChIKeyGSIOIJGBWJYBMV-UHFFFAOYSA-N
XLogP2.22
TPSA191.77 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.08
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 3-[4-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]-10-[5-[bis(pyridin-2-ylmethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid with MolForge

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Related Compounds

2-[4-[3-[2-[bis(2-pyridin-2-ylethyl)amino]ethylamino]-3-oxopropyl]-10-[5-[bis(2-pyridin-2-ylethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 162300913
3-[pyridin-2-ylmethyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329917
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 101405847
2-(4-phenylpiperazin-1-yl)-N-(2-pyridin-2-ylethyl)acetamide
CID 42859124
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631
3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
CID 10885861
3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82328509
6-[ethyl(pyridin-2-ylmethyl)amino]hexan-3-one
CID 106801535
15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
CID 90804342
2-(4-benzylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 46488455
N-(2-methoxyethyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 33034393

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]-10-[5-[bis(pyridin-2-ylmethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]-10-[5-[bis(pyridin-2-ylmethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (CID 146900989) is 3-[4-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]-10-[5-[bis(pyridin-2-ylmethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]-10-[5-[bis(pyridin-2-ylmethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]-10-[5-[bis(pyridin-2-ylmethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is O=C(O)CCN1CCN(CC(=O)CCCN(Cc2ccccn2)Cc2ccccn2)CCN(CC(=O)O)CCN(CC(=O)NCCN(Cc2ccccn2)Cc2ccccn2)CC1.
What is the InChIKey of 3-[4-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]-10-[5-[bis(pyridin-2-ylmethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The InChIKey is GSIOIJGBWJYBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H63N11O6/c58-43(14-9-21-56(32-39-10-1-5-16-47-39)33-40-11-2-6-17-48-40)36-53-26-24-52(22-15-45(60)61)25-27-54(29-31-55(30-28-53)38-46(62)63)37-44(59)51-20-23-57(34-41-12-3-7-18-49-41)35-42-13-4-8-19-50-42/h1-8,10-13,16-19H,9,14-15,20-38H2,(H,51,59)(H,60,61)(H,62,63).
What are the key properties of 3-[4-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]-10-[5-[bis(pyridin-2-ylmethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
3-[4-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]-10-[5-[bis(pyridin-2-ylmethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid has a molecular weight of 866.08 g/mol, XLogP of 2.22, 24 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]-10-[5-[bis(pyridin-2-ylmethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is sourced from PubChem (CID 146900989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).