(Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid

C22H32N4O6 — CID 163439340

IUPAC(Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid
SMILESO=C(O)/C=C\N1CCN(CC(=O)O)CCN(Cc2ccccc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H32N4O6/c27-20(28)6-7-23-8-10-25(17-21(29)30)14-12-24(16-19-4-2-1-3-5-19)13-15-26(11-9-23)18-22(31)32/h1-7H,8-18H2,(H,27,28)(H,29,30)(H,31,32)/b7-6-
InChIKeyAXEJOOJXDBGOOV-SREVYHEPSA-N
MW448.52 g/mol
LogP0.18
Rot. Bonds8

About (Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid

(Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid (PubChem CID 163439340) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is (Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid
PubChem CID163439340
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Name(Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid
SMILESO=C(O)/C=C\N1CCN(CC(=O)O)CCN(Cc2ccccc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H32N4O6/c27-20(28)6-7-23-8-10-25(17-21(29)30)14-12-24(16-19-4-2-1-3-5-19)13-15-26(11-9-23)18-22(31)32/h1-7H,8-18H2,(H,27,28)(H,29,30)(H,31,32)/b7-6-
InChIKeyAXEJOOJXDBGOOV-SREVYHEPSA-N
XLogP0.18
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid with MolForge

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Related Compounds

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CID 20840171
CID 156826779
CID 156826779
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
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CID 22120198
2-[4,7-bis(carboxymethyl)-10-[[4-(sulfanylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 148663109
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62823811
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
3-(4-benzylpiperazin-1-yl)-1,1-diphenylpropan-2-one
CID 23436784
2-[4-[[4-(tert-butylamino)phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 166005439

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid (CID 163439340) is (Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid is O=C(O)/C=C\N1CCN(CC(=O)O)CCN(Cc2ccccc2)CCN(CC(=O)O)CC1.
What is the InChIKey of (Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid?
The InChIKey is AXEJOOJXDBGOOV-SREVYHEPSA-N. The full InChI is InChI=1S/C22H32N4O6/c27-20(28)6-7-23-8-10-25(17-21(29)30)14-12-24(16-19-4-2-1-3-5-19)13-15-26(11-9-23)18-22(31)32/h1-7H,8-18H2,(H,27,28)(H,29,30)(H,31,32)/b7-6-.
What are the key properties of (Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid?
(Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid has a molecular weight of 448.52 g/mol, XLogP of 0.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid is sourced from PubChem (CID 163439340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).