2-[4-[2-(ethylamino)-2-oxoethyl]-7-(2-oxopentyl)-1,4,7-triazonan-1-yl]acetic acid;methanethiolate;vanadium(2+)

C18H34N4O4SV — CID 171804479

IUPAC2-[4-[2-(ethylamino)-2-oxoethyl]-7-(2-oxopentyl)-1,4,7-triazonan-1-yl]acetic acid;methanethiolate;vanadium(2+)
SMILESC[S-].[CH2-]CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)CCC)CC1.[V+2]
InChIInChI=1S/C17H31N4O4.CH4S.V/c1-3-5-15(22)12-19-6-8-20(13-16(23)18-4-2)9-11-21(10-7-19)14-17(24)25;1-2;/h2-14H2,1H3,(H,18,23)(H,24,25);2H,1H3;/q-1;;+2/p-1
InChIKeyVGZBYNOIPBHXQZ-UHFFFAOYSA-M
MW453.51 g/mol
LogP-0.53
Rot. Bonds9

About 2-[4-[2-(ethylamino)-2-oxoethyl]-7-(2-oxopentyl)-1,4,7-triazonan-1-yl]acetic acid;methanethiolate;vanadium(2+)

2-[4-[2-(ethylamino)-2-oxoethyl]-7-(2-oxopentyl)-1,4,7-triazonan-1-yl]acetic acid;methanethiolate;vanadium(2+) (PubChem CID 171804479) has the molecular formula C18H34N4O4SV and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-[4-[2-(ethylamino)-2-oxoethyl]-7-(2-oxopentyl)-1,4,7-triazonan-1-yl]acetic acid;methanethiolate;vanadium(2+).

Molecular Properties

Compound Name2-[4-[2-(ethylamino)-2-oxoethyl]-7-(2-oxopentyl)-1,4,7-triazonan-1-yl]acetic acid;methanethiolate;vanadium(2+)
PubChem CID171804479
Molecular FormulaC18H34N4O4SV
Molecular Weight453.51 g/mol
Exact Mass453.17
IUPAC Name2-[4-[2-(ethylamino)-2-oxoethyl]-7-(2-oxopentyl)-1,4,7-triazonan-1-yl]acetic acid;methanethiolate;vanadium(2+)
SMILESC[S-].[CH2-]CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)CCC)CC1.[V+2]
InChIInChI=1S/C17H31N4O4.CH4S.V/c1-3-5-15(22)12-19-6-8-20(13-16(23)18-4-2)9-11-21(10-7-19)14-17(24)25;1-2;/h2-14H2,1H3,(H,18,23)(H,24,25);2H,1H3;/q-1;;+2/p-1
InChIKeyVGZBYNOIPBHXQZ-UHFFFAOYSA-M
XLogP-0.53
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 2-[4-[2-(ethylamino)-2-oxoethyl]-7-(2-oxopentyl)-1,4,7-triazonan-1-yl]acetic acid;methanethiolate;vanadium(2+) 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-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid
CID 55119243
2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639687
2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]acetic acid
CID 82041147
2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19838418
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142103620
2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632161
2-[7-[2-[2-[2-[[4-(butylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177166998
2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118499456
2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid
CID 171639686
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+))
CID 175101202
2-[7-(carboxymethyl)-4-ethyl-10-[7-(2-methylpropanoylamino)-2-oxoheptyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 162270859
2-[4-[5,5-bis[[[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-6-[[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-oxohexyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))
CID 159526033

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(ethylamino)-2-oxoethyl]-7-(2-oxopentyl)-1,4,7-triazonan-1-yl]acetic acid;methanethiolate;vanadium(2+)?
The IUPAC name of 2-[4-[2-(ethylamino)-2-oxoethyl]-7-(2-oxopentyl)-1,4,7-triazonan-1-yl]acetic acid;methanethiolate;vanadium(2+) (CID 171804479) is 2-[4-[2-(ethylamino)-2-oxoethyl]-7-(2-oxopentyl)-1,4,7-triazonan-1-yl]acetic acid;methanethiolate;vanadium(2+).
What is the SMILES notation for 2-[4-[2-(ethylamino)-2-oxoethyl]-7-(2-oxopentyl)-1,4,7-triazonan-1-yl]acetic acid;methanethiolate;vanadium(2+)?
The canonical SMILES for 2-[4-[2-(ethylamino)-2-oxoethyl]-7-(2-oxopentyl)-1,4,7-triazonan-1-yl]acetic acid;methanethiolate;vanadium(2+) is C[S-].[CH2-]CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)CCC)CC1.[V+2].
What is the InChIKey of 2-[4-[2-(ethylamino)-2-oxoethyl]-7-(2-oxopentyl)-1,4,7-triazonan-1-yl]acetic acid;methanethiolate;vanadium(2+)?
The InChIKey is VGZBYNOIPBHXQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H31N4O4.CH4S.V/c1-3-5-15(22)12-19-6-8-20(13-16(23)18-4-2)9-11-21(10-7-19)14-17(24)25;1-2;/h2-14H2,1H3,(H,18,23)(H,24,25);2H,1H3;/q-1;;+2/p-1.
What are the key properties of 2-[4-[2-(ethylamino)-2-oxoethyl]-7-(2-oxopentyl)-1,4,7-triazonan-1-yl]acetic acid;methanethiolate;vanadium(2+)?
2-[4-[2-(ethylamino)-2-oxoethyl]-7-(2-oxopentyl)-1,4,7-triazonan-1-yl]acetic acid;methanethiolate;vanadium(2+) has a molecular weight of 453.51 g/mol, XLogP of -0.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(ethylamino)-2-oxoethyl]-7-(2-oxopentyl)-1,4,7-triazonan-1-yl]acetic acid;methanethiolate;vanadium(2+) is sourced from PubChem (CID 171804479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).