2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C32H51N5O9 — CID 23371156

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)(C)c1cc(N(CC(=O)O)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc(C(C)(C)C)c1
InChIInChI=1S/C32H51N5O9/c1-31(2,3)23-15-24(32(4,5)6)17-25(16-23)37(22-30(45)46)26(38)18-33-7-9-34(19-27(39)40)11-13-36(21-29(43)44)14-12-35(10-8-33)20-28(41)42/h15-17H,7-14,18-22H2,1-6H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyIGEICLKSTSGZFY-UHFFFAOYSA-N
MW649.79 g/mol
LogP1.17
Rot. Bonds11

About 2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 23371156) has the molecular formula C32H51N5O9 and a molecular weight of 649.79 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID23371156
Molecular FormulaC32H51N5O9
Molecular Weight649.79 g/mol
Exact Mass649.37
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)(C)c1cc(N(CC(=O)O)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc(C(C)(C)C)c1
InChIInChI=1S/C32H51N5O9/c1-31(2,3)23-15-24(32(4,5)6)17-25(16-23)37(22-30(45)46)26(38)18-33-7-9-34(19-27(39)40)11-13-36(21-29(43)44)14-12-35(10-8-33)20-28(41)42/h15-17H,7-14,18-22H2,1-6H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyIGEICLKSTSGZFY-UHFFFAOYSA-N
XLogP1.17
TPSA182.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.79
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 23371156) is 2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)(C)c1cc(N(CC(=O)O)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is IGEICLKSTSGZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N5O9/c1-31(2,3)23-15-24(32(4,5)6)17-25(16-23)37(22-30(45)46)26(38)18-33-7-9-34(19-27(39)40)11-13-36(21-29(43)44)14-12-35(10-8-33)20-28(41)42/h15-17H,7-14,18-22H2,1-6H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 649.79 g/mol, XLogP of 1.17, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 23371156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).