benzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate

C32H43N5O6 — CID 143202833

IUPACbenzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
SMILESCCOC(=O)CN1CCNCCNCCN(C(CCCN2C(=O)c3ccccc3C2=O)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H43N5O6/c1-2-42-29(38)23-35-19-16-33-14-15-34-17-20-36(22-21-35)28(32(41)43-24-25-9-4-3-5-10-25)13-8-18-37-30(39)26-11-6-7-12-27(26)31(37)40/h3-7,9-12,28,33-34H,2,8,13-24H2,1H3
InChIKeyUEADCULFNOPIQL-UHFFFAOYSA-N
MW593.73 g/mol
LogP1.53
Rot. Bonds11

About benzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate

benzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (PubChem CID 143202833) has the molecular formula C32H43N5O6 and a molecular weight of 593.73 g/mol. Its IUPAC name is benzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate.

Molecular Properties

Compound Namebenzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
PubChem CID143202833
Molecular FormulaC32H43N5O6
Molecular Weight593.73 g/mol
Exact Mass593.32
IUPAC Namebenzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
SMILESCCOC(=O)CN1CCNCCNCCN(C(CCCN2C(=O)c3ccccc3C2=O)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H43N5O6/c1-2-42-29(38)23-35-19-16-33-14-15-34-17-20-36(22-21-35)28(32(41)43-24-25-9-4-3-5-10-25)13-8-18-37-30(39)26-11-6-7-12-27(26)31(37)40/h3-7,9-12,28,33-34H,2,8,13-24H2,1H3
InChIKeyUEADCULFNOPIQL-UHFFFAOYSA-N
XLogP1.53
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate
CID 58232891
propan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate
CID 14951029
ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate
CID 10622087
ethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 10670476
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione
CID 59865445
benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate
CID 10763243
ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate
CID 159626806
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate
CID 62824144
benzyl 2-[4-(2-aminoacetyl)piperazin-1-yl]acetate
CID 67570184

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?
The IUPAC name of benzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (CID 143202833) is benzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate.
What is the SMILES notation for benzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?
The canonical SMILES for benzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is CCOC(=O)CN1CCNCCNCCN(C(CCCN2C(=O)c3ccccc3C2=O)C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?
The InChIKey is UEADCULFNOPIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O6/c1-2-42-29(38)23-35-19-16-33-14-15-34-17-20-36(22-21-35)28(32(41)43-24-25-9-4-3-5-10-25)13-8-18-37-30(39)26-11-6-7-12-27(26)31(37)40/h3-7,9-12,28,33-34H,2,8,13-24H2,1H3.
What are the key properties of benzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?
benzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate has a molecular weight of 593.73 g/mol, XLogP of 1.53, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is sourced from PubChem (CID 143202833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).