2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C18H34N4O9 — CID 73416192

IUPAC2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN([C@@H](CO)[C@H](O)CO)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H34N4O9/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31)/t14-,15+/m0/s1
InChIKeyJZNZSKXIEDHOBD-LSDHHAIUSA-N
MW450.49 g/mol
LogP-3.82
Rot. Bonds10

About 2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 73416192) has the molecular formula C18H34N4O9 and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID73416192
Molecular FormulaC18H34N4O9
Molecular Weight450.49 g/mol
Exact Mass450.23
IUPAC Name2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN([C@@H](CO)[C@H](O)CO)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H34N4O9/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31)/t14-,15+/m0/s1
InChIKeyJZNZSKXIEDHOBD-LSDHHAIUSA-N
XLogP-3.82
TPSA185.55 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 5-3.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

CID 172786607
CID 172786607
bis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 157203451
2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 147202874
2-[4,10-bis(carboxylatomethyl)-7-[(2R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 155802509
2-[4,10-bis(carboxylatomethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 162181882
10-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 125116952
10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 125116953
tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 167713259
2-[4-(1,3-dihydroxypentan-2-yl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol
CID 157228326
gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118989388
2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 87762113
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 73416192) is 2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN([C@@H](CO)[C@H](O)CO)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is JZNZSKXIEDHOBD-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H34N4O9/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31)/t14-,15+/m0/s1.
What are the key properties of 2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 450.49 g/mol, XLogP of -3.82, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 73416192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).