2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C21H38N4O7 — CID 157087549

IUPAC2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C(CC(C)C)C1
InChIInChI=1S/C21H38N4O7/c1-16(2)10-18-12-24(11-17(3)26)7-6-22(13-19(27)28)4-5-23(14-20(29)30)8-9-25(18)15-21(31)32/h16,18H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyHSOWOQUIKAPZLV-UHFFFAOYSA-N
MW458.56 g/mol
LogP-0.53
Rot. Bonds10

About 2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 157087549) has the molecular formula C21H38N4O7 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID157087549
Molecular FormulaC21H38N4O7
Molecular Weight458.56 g/mol
Exact Mass458.27
IUPAC Name2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C(CC(C)C)C1
InChIInChI=1S/C21H38N4O7/c1-16(2)10-18-12-24(11-17(3)26)7-6-22(13-19(27)28)4-5-23(14-20(29)30)8-9-25(18)15-21(31)32/h16,18H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyHSOWOQUIKAPZLV-UHFFFAOYSA-N
XLogP-0.53
TPSA141.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

1-[6-(aminomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one
CID 58903977
2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 162453014
2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 129117851
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19936259
2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane
CID 177180510
2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-2,5,8,11-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 153325403
2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118027495
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89125508
2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid
CID 160607796
2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 145309569
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71260856

Frequently Asked Questions

What is the IUPAC name of 2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 157087549) is 2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C(CC(C)C)C1.
What is the InChIKey of 2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is HSOWOQUIKAPZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O7/c1-16(2)10-18-12-24(11-17(3)26)7-6-22(13-19(27)28)4-5-23(14-20(29)30)8-9-25(18)15-21(31)32/h16,18H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 458.56 g/mol, XLogP of -0.53, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 157087549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).