2-[4-[2-[bis(carboxymethyl)amino]ethyl]-10-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C27H48N6O11 — CID 177239938

IUPAC2-[4-[2-[bis(carboxymethyl)amino]ethyl]-10-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)C(CN1CCN(CC=O)CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C27H48N6O11/c1-21(2)22(33(19-26(41)42)20-27(43)44)15-30-8-6-29(13-14-34)4-3-28(5-9-31(11-10-30)16-23(35)36)7-12-32(17-24(37)38)18-25(39)40/h14,21-22H,3-13,15-20H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyOCJOFWJCQZVENB-UHFFFAOYSA-N
MW632.71 g/mol
LogP-2.54
Rot. Bonds19

About 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-10-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[bis(carboxymethyl)amino]ethyl]-10-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 177239938) has the molecular formula C27H48N6O11 and a molecular weight of 632.71 g/mol. Its IUPAC name is 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-10-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[bis(carboxymethyl)amino]ethyl]-10-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID177239938
Molecular FormulaC27H48N6O11
Molecular Weight632.71 g/mol
Exact Mass632.34
IUPAC Name2-[4-[2-[bis(carboxymethyl)amino]ethyl]-10-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)C(CN1CCN(CC=O)CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C27H48N6O11/c1-21(2)22(33(19-26(41)42)20-27(43)44)15-30-8-6-29(13-14-34)4-3-28(5-9-31(11-10-30)16-23(35)36)7-12-32(17-24(37)38)18-25(39)40/h14,21-22H,3-13,15-20H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyOCJOFWJCQZVENB-UHFFFAOYSA-N
XLogP-2.54
TPSA223.01 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 5-2.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-10-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-10-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 177239938) is 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-10-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-10-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-10-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)C(CN1CCN(CC=O)CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC1)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-10-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is OCJOFWJCQZVENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N6O11/c1-21(2)22(33(19-26(41)42)20-27(43)44)15-30-8-6-29(13-14-34)4-3-28(5-9-31(11-10-30)16-23(35)36)7-12-32(17-24(37)38)18-25(39)40/h14,21-22H,3-13,15-20H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-10-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[2-[bis(carboxymethyl)amino]ethyl]-10-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 632.71 g/mol, XLogP of -2.54, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-10-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 177239938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).