2-[4,7-bis(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(3-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-butan-2-yl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C88H162N20O32 — CID 165086133

IUPAC2-[4,7-bis(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(3-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-butan-2-yl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(=O)CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CC(C)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CCC(C)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H32N4O7.2C18H34N4O6.C17H30N4O7.C17H32N4O6/c1-15(23)2-3-19-4-6-20(12-16(24)25)8-10-22(14-18(28)29)11-9-21(7-5-19)13-17(26)27;1-15(2)11-19-3-5-20(12-16(23)24)7-9-22(14-18(27)28)10-8-21(6-4-19)13-17(25)26;1-3-15(2)22-10-8-20(13-17(25)26)6-4-19(12-16(23)24)5-7-21(9-11-22)14-18(27)28;1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;1-2-3-18-4-6-19(12-15(22)23)8-10-21(14-17(26)27)11-9-20(7-5-18)13-16(24)25/h2-14H2,1H3,(H,24,25)(H,26,27)(H,28,29);2*15H,3-14H2,1-2H3,(H,23,24)(H,25,26)(H,27,28);2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);2-14H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyVYAJJPGYVZWVHK-UHFFFAOYSA-N
MW2012.37 g/mol
LogP-6.26
Rot. Bonds41

About 2-[4,7-bis(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(3-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-butan-2-yl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(3-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-butan-2-yl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 165086133) has the molecular formula C88H162N20O32 and a molecular weight of 2012.37 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(3-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-butan-2-yl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(3-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-butan-2-yl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID165086133
Molecular FormulaC88H162N20O32
Molecular Weight2012.37 g/mol
Exact Mass2011.17
IUPAC Name2-[4,7-bis(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(3-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-butan-2-yl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(=O)CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CC(C)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CCC(C)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H32N4O7.2C18H34N4O6.C17H30N4O7.C17H32N4O6/c1-15(23)2-3-19-4-6-20(12-16(24)25)8-10-22(14-18(28)29)11-9-21(7-5-19)13-17(26)27;1-15(2)11-19-3-5-20(12-16(23)24)7-9-22(14-18(27)28)10-8-21(6-4-19)13-17(25)26;1-3-15(2)22-10-8-20(13-17(25)26)6-4-19(12-16(23)24)5-7-21(9-11-22)14-18(27)28;1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;1-2-3-18-4-6-19(12-15(22)23)8-10-21(14-17(26)27)11-9-20(7-5-18)13-16(24)25/h2-14H2,1H3,(H,24,25)(H,26,27)(H,28,29);2*15H,3-14H2,1-2H3,(H,23,24)(H,25,26)(H,27,28);2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);2-14H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyVYAJJPGYVZWVHK-UHFFFAOYSA-N
XLogP-6.26
TPSA658.44 Ų
H-Bond Donors15
H-Bond Acceptors37
Rotatable Bonds41
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002012.37
LogP ≤ 5-6.26
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1037

Analyze 2-[4,7-bis(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(3-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-butan-2-yl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

3-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 90334719
2-[4-(2-methylpropyl)piperazin-1-yl]acetic acid;dihydrochloride
CID 53420787
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
3-(4-butan-2-ylpiperazin-1-yl)propanamide
CID 62772700
3-[4-(2-methylpropyl)piperazin-1-yl]butanoic acid
CID 62777980
2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid
CID 164874664
(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
2-(4-octan-2-ylpiperazin-1-yl)acetic acid
CID 65055294
3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid
CID 62104961
3-(4-butan-2-ylpiperazin-1-yl)-N-pentylpropanamide
CID 156820113
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(3-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-butan-2-yl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(3-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-butan-2-yl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 165086133) is 2-[4,7-bis(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(3-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-butan-2-yl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(3-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-butan-2-yl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(3-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-butan-2-yl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(=O)CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CC(C)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CCC(C)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(3-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-butan-2-yl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is VYAJJPGYVZWVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O7.2C18H34N4O6.C17H30N4O7.C17H32N4O6/c1-15(23)2-3-19-4-6-20(12-16(24)25)8-10-22(14-18(28)29)11-9-21(7-5-19)13-17(26)27;1-15(2)11-19-3-5-20(12-16(23)24)7-9-22(14-18(27)28)10-8-21(6-4-19)13-17(25)26;1-3-15(2)22-10-8-20(13-17(25)26)6-4-19(12-16(23)24)5-7-21(9-11-22)14-18(27)28;1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;1-2-3-18-4-6-19(12-15(22)23)8-10-21(14-17(26)27)11-9-20(7-5-18)13-16(24)25/h2-14H2,1H3,(H,24,25)(H,26,27)(H,28,29);2*15H,3-14H2,1-2H3,(H,23,24)(H,25,26)(H,27,28);2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);2-14H2,1H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(3-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-butan-2-yl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(3-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-butan-2-yl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 2012.37 g/mol, XLogP of -6.26, 41 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(3-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-butan-2-yl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 165086133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).