(2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid

C22H38N4O9 — CID 177268550

IUPAC(2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid
SMILESC=C(C)C(=O)CC[C@H](C(=O)O)N1CCN(CC(=O)O)CCN(CC(O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H38N4O9/c1-16(2)18(27)4-3-17(22(34)35)26-11-9-24(14-20(30)31)7-5-23(13-19(28)29)6-8-25(10-12-26)15-21(32)33/h17,19,28-29H,1,3-15H2,2H3,(H,30,31)(H,32,33)(H,34,35)/t17-/m1/s1
InChIKeyZEAUKHPHMXHUIS-QGZVFWFLSA-N
MW502.57 g/mol
LogP-1.93
Rot. Bonds12

About (2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid

(2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid (PubChem CID 177268550) has the molecular formula C22H38N4O9 and a molecular weight of 502.57 g/mol. Its IUPAC name is (2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid.

Molecular Properties

Compound Name(2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid
PubChem CID177268550
Molecular FormulaC22H38N4O9
Molecular Weight502.57 g/mol
Exact Mass502.26
IUPAC Name(2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid
SMILESC=C(C)C(=O)CC[C@H](C(=O)O)N1CCN(CC(=O)O)CCN(CC(O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H38N4O9/c1-16(2)18(27)4-3-17(22(34)35)26-11-9-24(14-20(30)31)7-5-23(13-19(28)29)6-8-25(10-12-26)15-21(32)33/h17,19,28-29H,1,3-15H2,2H3,(H,30,31)(H,32,33)(H,34,35)/t17-/m1/s1
InChIKeyZEAUKHPHMXHUIS-QGZVFWFLSA-N
XLogP-1.93
TPSA182.39 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 5-1.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 177035742
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 178094289
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
(2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid
CID 118613543
2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane
CID 144982052
2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 156732052
5-[2-[bis[2-[(2-aminooxyacetyl)amino]ethyl]amino]ethylamino]-2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid
CID 166131965
2-[4,10-bis(carboxymethyl)-7-[2-hydroxy-6-oxo-6-(propan-2-ylamino)hex-1-en-3-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134194822
2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium
CID 155716047
2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid
CID 102518327

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid?
The IUPAC name of (2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid (CID 177268550) is (2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid.
What is the SMILES notation for (2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid?
The canonical SMILES for (2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid is C=C(C)C(=O)CC[C@H](C(=O)O)N1CCN(CC(=O)O)CCN(CC(O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of (2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid?
The InChIKey is ZEAUKHPHMXHUIS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H38N4O9/c1-16(2)18(27)4-3-17(22(34)35)26-11-9-24(14-20(30)31)7-5-23(13-19(28)29)6-8-25(10-12-26)15-21(32)33/h17,19,28-29H,1,3-15H2,2H3,(H,30,31)(H,32,33)(H,34,35)/t17-/m1/s1.
What are the key properties of (2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid?
(2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid has a molecular weight of 502.57 g/mol, XLogP of -1.93, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid is sourced from PubChem (CID 177268550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).