2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C26H44N6O4 — CID 20617712

IUPAC2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(C)CCN(CC(=O)O)CCN(CC(=O)NC(Cc2ccc(C)cc2)C(=O)NC)CC1
InChIInChI=1S/C26H44N6O4/c1-5-30-12-10-29(4)11-13-32(20-25(34)35)17-16-31(15-14-30)19-24(33)28-23(26(36)27-3)18-22-8-6-21(2)7-9-22/h6-9,23H,5,10-20H2,1-4H3,(H,27,36)(H,28,33)(H,34,35)
InChIKeyOPEYUJRXTRGUDR-UHFFFAOYSA-N
MW504.68 g/mol
LogP-0.28
Rot. Bonds9

About 2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 20617712) has the molecular formula C26H44N6O4 and a molecular weight of 504.68 g/mol. Its IUPAC name is 2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID20617712
Molecular FormulaC26H44N6O4
Molecular Weight504.68 g/mol
Exact Mass504.34
IUPAC Name2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(C)CCN(CC(=O)O)CCN(CC(=O)NC(Cc2ccc(C)cc2)C(=O)NC)CC1
InChIInChI=1S/C26H44N6O4/c1-5-30-12-10-29(4)11-13-32(20-25(34)35)17-16-31(15-14-30)19-24(33)28-23(26(36)27-3)18-22-8-6-21(2)7-9-22/h6-9,23H,5,10-20H2,1-4H3,(H,27,36)(H,28,33)(H,34,35)
InChIKeyOPEYUJRXTRGUDR-UHFFFAOYSA-N
XLogP-0.28
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[7-ethyl-4-methyl-10-[2-[[(2R)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 91161077
2-[4,7-bis(carboxymethyl)-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 20707249
2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 122577878
2-[4-[2-[[1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 102495502
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
2-[4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7-ethyl-1,4,7-triazonan-1-yl]acetic acid
CID 158695434
4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid
CID 82352197
2-(4-benzylpiperazin-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7809338
methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate
CID 9276582
2-(4-ethylpiperazin-1-yl)-N-[(S)-(4-methylphenyl)-pyridin-4-ylmethyl]acetamide
CID 99991788
2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10418413

Frequently Asked Questions

What is the IUPAC name of 2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 20617712) is 2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCN1CCN(C)CCN(CC(=O)O)CCN(CC(=O)NC(Cc2ccc(C)cc2)C(=O)NC)CC1.
What is the InChIKey of 2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is OPEYUJRXTRGUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N6O4/c1-5-30-12-10-29(4)11-13-32(20-25(34)35)17-16-31(15-14-30)19-24(33)28-23(26(36)27-3)18-22-8-6-21(2)7-9-22/h6-9,23H,5,10-20H2,1-4H3,(H,27,36)(H,28,33)(H,34,35).
What are the key properties of 2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 504.68 g/mol, XLogP of -0.28, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 20617712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).