ethyl 2-[[2-[7-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate

C22H42N6O6 — CID 67010892

IUPACethyl 2-[[2-[7-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CN1CCNCCN(CC(=O)NC(C)C(=O)OCC)CCNCC1
InChIInChI=1S/C22H42N6O6/c1-5-33-21(31)17(3)25-19(29)15-27-11-7-23-9-13-28(14-10-24-8-12-27)16-20(30)26-18(4)22(32)34-6-2/h17-18,23-24H,5-16H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyNFXPIHDHSPSTKT-UHFFFAOYSA-N
MW486.61 g/mol
LogP-2.08
Rot. Bonds10

About ethyl 2-[[2-[7-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate

ethyl 2-[[2-[7-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate (PubChem CID 67010892) has the molecular formula C22H42N6O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is ethyl 2-[[2-[7-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[7-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate
PubChem CID67010892
Molecular FormulaC22H42N6O6
Molecular Weight486.61 g/mol
Exact Mass486.32
IUPAC Nameethyl 2-[[2-[7-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CN1CCNCCN(CC(=O)NC(C)C(=O)OCC)CCNCC1
InChIInChI=1S/C22H42N6O6/c1-5-33-21(31)17(3)25-19(29)15-27-11-7-23-9-13-28(14-10-24-8-12-27)16-20(30)26-18(4)22(32)34-6-2/h17-18,23-24H,5-16H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyNFXPIHDHSPSTKT-UHFFFAOYSA-N
XLogP-2.08
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[7-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate?
The IUPAC name of ethyl 2-[[2-[7-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate (CID 67010892) is ethyl 2-[[2-[7-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[2-[7-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[2-[7-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate is CCOC(=O)C(C)NC(=O)CN1CCNCCN(CC(=O)NC(C)C(=O)OCC)CCNCC1.
What is the InChIKey of ethyl 2-[[2-[7-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate?
The InChIKey is NFXPIHDHSPSTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O6/c1-5-33-21(31)17(3)25-19(29)15-27-11-7-23-9-13-28(14-10-24-8-12-27)16-20(30)26-18(4)22(32)34-6-2/h17-18,23-24H,5-16H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of ethyl 2-[[2-[7-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate?
ethyl 2-[[2-[7-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate has a molecular weight of 486.61 g/mol, XLogP of -2.08, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[7-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 67010892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).