2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C18H37N5O3 — CID 122577878

IUPAC2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(C)CCN(CC(=O)NC(C)C)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H37N5O3/c1-5-21-8-6-20(4)7-9-22(14-17(24)19-16(2)3)12-13-23(11-10-21)15-18(25)26/h16H,5-15H2,1-4H3,(H,19,24)(H,25,26)
InChIKeyAJVJYUOKWFHGCH-UHFFFAOYSA-N
MW371.53 g/mol
LogP-0.53
Rot. Bonds6

About 2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 122577878) has the molecular formula C18H37N5O3 and a molecular weight of 371.53 g/mol. Its IUPAC name is 2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID122577878
Molecular FormulaC18H37N5O3
Molecular Weight371.53 g/mol
Exact Mass371.29
IUPAC Name2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(C)CCN(CC(=O)NC(C)C)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H37N5O3/c1-5-21-8-6-20(4)7-9-22(14-17(24)19-16(2)3)12-13-23(11-10-21)15-18(25)26/h16H,5-15H2,1-4H3,(H,19,24)(H,25,26)
InChIKeyAJVJYUOKWFHGCH-UHFFFAOYSA-N
XLogP-0.53
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-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-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632161
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
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
4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate
CID 57374023
2-(4-methoxypiperazin-1-yl)-N-propan-2-ylacetamide
CID 59857810
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]acetic acid
CID 82041147
N-propan-2-yl-2-(4-propan-2-yl-1,4-diazepan-1-yl)acetamide
CID 172511153
2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 120502572

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 122577878) is 2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCN1CCN(C)CCN(CC(=O)NC(C)C)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is AJVJYUOKWFHGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O3/c1-5-21-8-6-20(4)7-9-22(14-17(24)19-16(2)3)12-13-23(11-10-21)15-18(25)26/h16H,5-15H2,1-4H3,(H,19,24)(H,25,26).
What are the key properties of 2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 371.53 g/mol, XLogP of -0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 122577878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).