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

C28H52N6O12 — CID 177239971

IUPAC2-[4-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
SMILESCCN(CCN1CCN(CC(=O)O)CCN(CC(C(C)C)N(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC1)CC(=O)O.O=CO
InChIInChI=1S/C27H50N6O10.CH2O2/c1-4-28(16-23(34)35)5-6-29-7-9-31(17-24(36)37)13-11-30(12-14-32(10-8-29)18-25(38)39)15-22(21(2)3)33(19-26(40)41)20-27(42)43;2-1-3/h21-22H,4-20H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43);1H,(H,2,3)
InChIKeyIKHRHIWCKSSQNJ-UHFFFAOYSA-N
MW664.75 g/mol
LogP-2.02
Rot. Bonds18

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

2-[4-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid (PubChem CID 177239971) has the molecular formula C28H52N6O12 and a molecular weight of 664.75 g/mol. Its IUPAC name is 2-[4-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid.

Molecular Properties

Compound Name2-[4-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
PubChem CID177239971
Molecular FormulaC28H52N6O12
Molecular Weight664.75 g/mol
Exact Mass664.36
IUPAC Name2-[4-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
SMILESCCN(CCN1CCN(CC(=O)O)CCN(CC(C(C)C)N(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC1)CC(=O)O.O=CO
InChIInChI=1S/C27H50N6O10.CH2O2/c1-4-28(16-23(34)35)5-6-29-7-9-31(17-24(36)37)13-11-30(12-14-32(10-8-29)18-25(38)39)15-22(21(2)3)33(19-26(40)41)20-27(42)43;2-1-3/h21-22H,4-20H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43);1H,(H,2,3)
InChIKeyIKHRHIWCKSSQNJ-UHFFFAOYSA-N
XLogP-2.02
TPSA243.24 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.75
LogP ≤ 5-2.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid with MolForge

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Related Compounds

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
2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid
CID 169192584
2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118005296
2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 138736147
2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
CID 177168560
2-[2-piperidin-1-ylethyl(propan-2-yl)amino]acetic acid
CID 60840141
2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid
CID 121481551
2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 175932653
2-(aziridin-1-yl)acetic acid;2-[carboxymethyl(2-hydroxyethyl)amino]acetic acid
CID 87329814
2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]acetic acid
CID 56716645
CID 156826824
CID 156826824
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-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?
The IUPAC name of 2-[4-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid (CID 177239971) is 2-[4-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid.
What is the SMILES notation for 2-[4-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?
The canonical SMILES for 2-[4-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid is CCN(CCN1CCN(CC(=O)O)CCN(CC(C(C)C)N(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC1)CC(=O)O.O=CO.
What is the InChIKey of 2-[4-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?
The InChIKey is IKHRHIWCKSSQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N6O10.CH2O2/c1-4-28(16-23(34)35)5-6-29-7-9-31(17-24(36)37)13-11-30(12-14-32(10-8-29)18-25(38)39)15-22(21(2)3)33(19-26(40)41)20-27(42)43;2-1-3/h21-22H,4-20H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43);1H,(H,2,3).
What are the key properties of 2-[4-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?
2-[4-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid has a molecular weight of 664.75 g/mol, XLogP of -2.02, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid is sourced from PubChem (CID 177239971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).