1-[4-methyl-2-[[3-[[2-(pyridin-2-ylamino)ethylamino]methyl]-1,2,4-thiadiazol-5-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

C21H31N7O3S — CID 142097680

IUPAC1-[4-methyl-2-[[3-[[2-(pyridin-2-ylamino)ethylamino]methyl]-1,2,4-thiadiazol-5-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(Nc1nc(CNCCNc2ccccn2)ns1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C21H31N7O3S/c1-14(2)12-15(19(29)28-11-5-6-16(28)20(30)31)25-21-26-18(27-32-21)13-22-9-10-24-17-7-3-4-8-23-17/h3-4,7-8,14-16,22H,5-6,9-13H2,1-2H3,(H,23,24)(H,30,31)(H,25,26,27)
InChIKeyPOWHDNMDGDVJGZ-UHFFFAOYSA-N
MW461.59 g/mol
LogP2.04
Rot. Bonds12

About 1-[4-methyl-2-[[3-[[2-(pyridin-2-ylamino)ethylamino]methyl]-1,2,4-thiadiazol-5-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

1-[4-methyl-2-[[3-[[2-(pyridin-2-ylamino)ethylamino]methyl]-1,2,4-thiadiazol-5-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 142097680) has the molecular formula C21H31N7O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 1-[4-methyl-2-[[3-[[2-(pyridin-2-ylamino)ethylamino]methyl]-1,2,4-thiadiazol-5-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-methyl-2-[[3-[[2-(pyridin-2-ylamino)ethylamino]methyl]-1,2,4-thiadiazol-5-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID142097680
Molecular FormulaC21H31N7O3S
Molecular Weight461.59 g/mol
Exact Mass461.22
IUPAC Name1-[4-methyl-2-[[3-[[2-(pyridin-2-ylamino)ethylamino]methyl]-1,2,4-thiadiazol-5-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(Nc1nc(CNCCNc2ccccn2)ns1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C21H31N7O3S/c1-14(2)12-15(19(29)28-11-5-6-16(28)20(30)31)25-21-26-18(27-32-21)13-22-9-10-24-17-7-3-4-8-23-17/h3-4,7-8,14-16,22H,5-6,9-13H2,1-2H3,(H,23,24)(H,30,31)(H,25,26,27)
InChIKeyPOWHDNMDGDVJGZ-UHFFFAOYSA-N
XLogP2.04
TPSA132.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-methyl-2-[[3-[[2-(pyridin-2-ylamino)ethylamino]methyl]-1,2,4-thiadiazol-5-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-3-methyl-2-(pyridin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 70302822
(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 86700986
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10388879
(2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 174988999
CID 174991169
CID 174991169
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
(2R)-1-(2-pyridin-2-ylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 164643877
1-[(2R)-3-phenyl-2-(propan-2-ylsulfamoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 67652168
(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528
(2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 53361810
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751
1-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18236759

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[[3-[[2-(pyridin-2-ylamino)ethylamino]methyl]-1,2,4-thiadiazol-5-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-methyl-2-[[3-[[2-(pyridin-2-ylamino)ethylamino]methyl]-1,2,4-thiadiazol-5-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (CID 142097680) is 1-[4-methyl-2-[[3-[[2-(pyridin-2-ylamino)ethylamino]methyl]-1,2,4-thiadiazol-5-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-methyl-2-[[3-[[2-(pyridin-2-ylamino)ethylamino]methyl]-1,2,4-thiadiazol-5-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-methyl-2-[[3-[[2-(pyridin-2-ylamino)ethylamino]methyl]-1,2,4-thiadiazol-5-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is CC(C)CC(Nc1nc(CNCCNc2ccccn2)ns1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[4-methyl-2-[[3-[[2-(pyridin-2-ylamino)ethylamino]methyl]-1,2,4-thiadiazol-5-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is POWHDNMDGDVJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O3S/c1-14(2)12-15(19(29)28-11-5-6-16(28)20(30)31)25-21-26-18(27-32-21)13-22-9-10-24-17-7-3-4-8-23-17/h3-4,7-8,14-16,22H,5-6,9-13H2,1-2H3,(H,23,24)(H,30,31)(H,25,26,27).
What are the key properties of 1-[4-methyl-2-[[3-[[2-(pyridin-2-ylamino)ethylamino]methyl]-1,2,4-thiadiazol-5-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
1-[4-methyl-2-[[3-[[2-(pyridin-2-ylamino)ethylamino]methyl]-1,2,4-thiadiazol-5-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 461.59 g/mol, XLogP of 2.04, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[[3-[[2-(pyridin-2-ylamino)ethylamino]methyl]-1,2,4-thiadiazol-5-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142097680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).