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

C50H71GdN11O6 — CID 162300913

IUPAC2-[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
SMILESO=C(O)CN1CCN(CCC(=O)NCCN(CCc2ccccn2)CCc2ccccn2)CCN(CC(=O)O)CCN(CC(=O)CCCN(CCc2ccccn2)CCc2ccccn2)CC1.[Gd]
InChIInChI=1S/C50H71N11O6.Gd/c62-47(14-9-25-56(26-15-43-10-1-5-20-51-43)27-16-44-11-2-6-21-52-44)40-59-36-38-60(41-49(64)65)34-32-58(33-35-61(39-37-59)42-50(66)67)30-19-48(63)55-24-31-57(28-17-45-12-3-7-22-53-45)29-18-46-13-4-8-23-54-46;/h1-8,10-13,20-23H,9,14-19,24-42H2,(H,55,63)(H,64,65)(H,66,67);
InChIKeyXRYHWBKILKAIIB-UHFFFAOYSA-N
MW1079.44 g/mol
LogP2.39
Rot. Bonds28

About 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

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 (PubChem CID 162300913) has the molecular formula C50H71GdN11O6 and a molecular weight of 1079.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162300913
Molecular FormulaC50H71GdN11O6
Molecular Weight1079.44 g/mol
Exact Mass1079.48
IUPAC Name2-[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
SMILESO=C(O)CN1CCN(CCC(=O)NCCN(CCc2ccccn2)CCc2ccccn2)CCN(CC(=O)O)CCN(CC(=O)CCCN(CCc2ccccn2)CCc2ccccn2)CC1.[Gd]
InChIInChI=1S/C50H71N11O6.Gd/c62-47(14-9-25-56(26-15-43-10-1-5-20-51-43)27-16-44-11-2-6-21-52-44)40-59-36-38-60(41-49(64)65)34-32-58(33-35-61(39-37-59)42-50(66)67)30-19-48(63)55-24-31-57(28-17-45-12-3-7-22-53-45)29-18-46-13-4-8-23-54-46;/h1-8,10-13,20-23H,9,14-19,24-42H2,(H,55,63)(H,64,65)(H,66,67);
InChIKeyXRYHWBKILKAIIB-UHFFFAOYSA-N
XLogP2.39
TPSA191.77 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.44
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

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
2-(4-phenylpiperazin-1-yl)-N-(2-pyridin-2-ylethyl)acetamide
CID 42859124
3-(4-formylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 109017955
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[bis(2-pyridin-2-ylethyl)amino]butyl]pentanamide;copper(1+)
CID 121231482
N-(3-phenylpropyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030501
4-pyridin-2-yl-N-(3-pyridin-2-ylpropyl)butanamide
CID 166230056
3-[pyridin-2-ylmethyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329917
5-oxo-5-(5-pyridin-2-ylpentylamino)pentanoic acid
CID 123323650
phenyl-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 2090123
3-(3-methylidenecyclobutyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 143295596
2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 101405847
(2S)-2-amino-5-oxo-5-(2-pyridin-2-ylethylamino)pentanoic acid
CID 69303223

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CN1CCN(CCC(=O)NCCN(CCc2ccccn2)CCc2ccccn2)CCN(CC(=O)O)CCN(CC(=O)CCCN(CCc2ccccn2)CCc2ccccn2)CC1.[Gd].
What is the InChIKey of 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?
The InChIKey is XRYHWBKILKAIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H71N11O6.Gd/c62-47(14-9-25-56(26-15-43-10-1-5-20-51-43)27-16-44-11-2-6-21-52-44)40-59-36-38-60(41-49(64)65)34-32-58(33-35-61(39-37-59)42-50(66)67)30-19-48(63)55-24-31-57(28-17-45-12-3-7-22-53-45)29-18-46-13-4-8-23-54-46;/h1-8,10-13,20-23H,9,14-19,24-42H2,(H,55,63)(H,64,65)(H,66,67);.
What are the key properties of 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?
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 has a molecular weight of 1079.44 g/mol, XLogP of 2.39, 28 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162300913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).