2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C42H76Lu2N16O13 — CID 159478410

IUPAC2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)NCCCN=[N+]=[N-])CCN(CC(=O)OC)CC1.CN1CCN(C)CCN(CC(=O)NCCCN=[N+]=[N-])CCN(CC(=O)O)CC1.O=C=O.O=C=O.[Lu].[Lu]
InChIInChI=1S/C23H42N8O6.C17H34N8O3.2CO2.2Lu/c1-4-20(32)16-28-8-12-30(18-22(34)36-2)14-10-29(17-21(33)25-6-5-7-26-27-24)11-15-31(13-9-28)19-23(35)37-3;1-22-6-7-23(2)9-11-25(15-17(27)28)13-12-24(10-8-22)14-16(26)19-4-3-5-20-21-18;2*2-1-3;;/h4-19H2,1-3H3,(H,25,33);3-15H2,1-2H3,(H,19,26)(H,27,28);;;;
InChIKeyLWRHMMDQSIPKNG-UHFFFAOYSA-N
MW1363.10 g/mol
LogP-2.45
Rot. Bonds21

About 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 159478410) has the molecular formula C42H76Lu2N16O13 and a molecular weight of 1363.10 g/mol. Its IUPAC name is 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Name2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID159478410
Molecular FormulaC42H76Lu2N16O13
Molecular Weight1363.10 g/mol
Exact Mass1362.46
IUPAC Name2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)NCCCN=[N+]=[N-])CCN(CC(=O)OC)CC1.CN1CCN(C)CCN(CC(=O)NCCCN=[N+]=[N-])CCN(CC(=O)O)CC1.O=C=O.O=C=O.[Lu].[Lu]
InChIInChI=1S/C23H42N8O6.C17H34N8O3.2CO2.2Lu/c1-4-20(32)16-28-8-12-30(18-22(34)36-2)14-10-29(17-21(33)25-6-5-7-26-27-24)11-15-31(13-9-28)19-23(35)37-3;1-22-6-7-23(2)9-11-25(15-17(27)28)13-12-24(10-8-22)14-16(26)19-4-3-5-20-21-18;2*2-1-3;;/h4-19H2,1-3H3,(H,25,33);3-15H2,1-2H3,(H,19,26)(H,27,28);;;;
InChIKeyLWRHMMDQSIPKNG-UHFFFAOYSA-N
XLogP-2.45
TPSA356.89 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001363.10
LogP ≤ 5-2.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Related Compounds

2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride
CID 171364490
2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide
CID 159982769
2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170919570
2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetic acid
CID 170916597
2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane
CID 142357822
ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 143494242
2-[4,10-bis(2-methoxy-2-oxoethyl)-7-[2-oxo-2-(2-oxoethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 139455281
2-[4,7-bis(carboxymethyl)-10-[2-[3-(methylamino)propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 159956923
2-[4,7-bis(carboxymethyl)-10-[2-[5-(methylamino)pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170047386
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-(4-oxohexan-2-yloxy)ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 174262731
2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 155715635
2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118499456

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 159478410) is 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)NCCCN=[N+]=[N-])CCN(CC(=O)OC)CC1.CN1CCN(C)CCN(CC(=O)NCCCN=[N+]=[N-])CCN(CC(=O)O)CC1.O=C=O.O=C=O.[Lu].[Lu].
What is the InChIKey of 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is LWRHMMDQSIPKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N8O6.C17H34N8O3.2CO2.2Lu/c1-4-20(32)16-28-8-12-30(18-22(34)36-2)14-10-29(17-21(33)25-6-5-7-26-27-24)11-15-31(13-9-28)19-23(35)37-3;1-22-6-7-23(2)9-11-25(15-17(27)28)13-12-24(10-8-22)14-16(26)19-4-3-5-20-21-18;2*2-1-3;;/h4-19H2,1-3H3,(H,25,33);3-15H2,1-2H3,(H,19,26)(H,27,28);;;;.
What are the key properties of 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 1363.10 g/mol, XLogP of -2.45, 21 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 159478410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).