ethyl 2-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C26H48N6O8 — CID 23196990

IUPACethyl 2-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC(=O)NCCNC(C)=O)CCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1
InChIInChI=1S/C26H48N6O8/c1-5-38-24(35)19-30-12-10-29(18-23(34)28-9-8-27-22(4)33)11-13-31(20-25(36)39-6-2)15-17-32(16-14-30)21-26(37)40-7-3/h5-21H2,1-4H3,(H,27,33)(H,28,34)
InChIKeyJDBVAEFABTVFLW-UHFFFAOYSA-N
MW572.70 g/mol
LogP-1.85
Rot. Bonds14

About ethyl 2-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

ethyl 2-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 23196990) has the molecular formula C26H48N6O8 and a molecular weight of 572.70 g/mol. Its IUPAC name is ethyl 2-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID23196990
Molecular FormulaC26H48N6O8
Molecular Weight572.70 g/mol
Exact Mass572.35
IUPAC Nameethyl 2-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC(=O)NCCNC(C)=O)CCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1
InChIInChI=1S/C26H48N6O8/c1-5-38-24(35)19-30-12-10-29(18-23(34)28-9-8-27-22(4)33)11-13-31(20-25(36)39-6-2)15-17-32(16-14-30)21-26(37)40-7-3/h5-21H2,1-4H3,(H,27,33)(H,28,34)
InChIKeyJDBVAEFABTVFLW-UHFFFAOYSA-N
XLogP-1.85
TPSA150.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 23196990) is ethyl 2-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCOC(=O)CN1CCN(CC(=O)NCCNC(C)=O)CCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is JDBVAEFABTVFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N6O8/c1-5-38-24(35)19-30-12-10-29(18-23(34)28-9-8-27-22(4)33)11-13-31(20-25(36)39-6-2)15-17-32(16-14-30)21-26(37)40-7-3/h5-21H2,1-4H3,(H,27,33)(H,28,34).
What are the key properties of ethyl 2-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
ethyl 2-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 572.70 g/mol, XLogP of -1.85, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 23196990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).