2-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine

C19H27AtN4O8 — CID 145300735

IUPAC2-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine
SMILESCCC(=O)NCCc1ccc(N[At])cc1.O=C(O)CCC(NC(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C11H15AtN2O.C8H12N2O7/c1-2-11(15)13-8-7-9-3-5-10(14-12)6-4-9;11-5(12)2-1-4(7(15)16)10-8(17)9-3-6(13)14/h3-6,14H,2,7-8H2,1H3,(H,13,15);4H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H2,9,10,17)
InChIKeyBKJCLICSABXLLN-UHFFFAOYSA-N
MW649.45 g/mol
LogP0.32
Rot. Bonds12

About 2-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine

2-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine (PubChem CID 145300735) has the molecular formula C19H27AtN4O8 and a molecular weight of 649.45 g/mol. Its IUPAC name is 2-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine.

Molecular Properties

Compound Name2-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine
PubChem CID145300735
Molecular FormulaC19H27AtN4O8
Molecular Weight649.45 g/mol
Exact Mass649.17
IUPAC Name2-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine
SMILESCCC(=O)NCCc1ccc(N[At])cc1.O=C(O)CCC(NC(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C11H15AtN2O.C8H12N2O7/c1-2-11(15)13-8-7-9-3-5-10(14-12)6-4-9;11-5(12)2-1-4(7(15)16)10-8(17)9-3-6(13)14/h3-6,14H,2,7-8H2,1H3,(H,13,15);4H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H2,9,10,17)
InChIKeyBKJCLICSABXLLN-UHFFFAOYSA-N
XLogP0.32
TPSA194.16 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.45
LogP ≤ 50.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 2-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine 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

(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
(2S)-2-[2-(4-benzoyloxyphenyl)ethylcarbamoylamino]pentanedioic acid
CID 89116297
2-amino-6-(butylamino)-6-oxohexanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid
CID 145023152
(2S)-2-[2-[4-(4-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid
CID 89116293
(2S)-2-[2-[4-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid
CID 89116294
(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid
CID 170409546
2-(propanoylamino)pentanedioic acid
CID 10436353
2-[(2-methoxy-2-oxoethyl)carbamoylamino]pentanedioic acid
CID 61181286
2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid
CID 142867656
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid
CID 106105888
4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid
CID 122000813
(2S)-2-[[1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 144629408

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine?
The IUPAC name of 2-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine (CID 145300735) is 2-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine.
What is the SMILES notation for 2-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine?
The canonical SMILES for 2-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine is CCC(=O)NCCc1ccc(N[At])cc1.O=C(O)CCC(NC(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of 2-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine?
The InChIKey is BKJCLICSABXLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15AtN2O.C8H12N2O7/c1-2-11(15)13-8-7-9-3-5-10(14-12)6-4-9;11-5(12)2-1-4(7(15)16)10-8(17)9-3-6(13)14/h3-6,14H,2,7-8H2,1H3,(H,13,15);4H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H2,9,10,17).
What are the key properties of 2-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine?
2-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine has a molecular weight of 649.45 g/mol, XLogP of 0.32, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine is sourced from PubChem (CID 145300735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).