3-[1-[[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-propylamino]propan-2-ylideneamino]propanoic acid

C31H41ClFN7O2S — CID 118909491

IUPAC3-[1-[[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-propylamino]propan-2-ylideneamino]propanoic acid
SMILESCCCN(C/C(C)=N/CCC(=O)O)c1ncnc(Nc2nc(-c3cc(Cl)cc(CC)c3)c(CN3CCC[C@H]3CC)s2)c1F
InChIInChI=1S/C31H41ClFN7O2S/c1-5-12-40(17-20(4)34-11-10-26(41)42)30-27(33)29(35-19-36-30)38-31-37-28(22-14-21(6-2)15-23(32)16-22)25(43-31)18-39-13-8-9-24(39)7-3/h14-16,19,24H,5-13,17-18H2,1-4H3,(H,41,42)(H,35,36,37,38)/b34-20+/t24-/m1/s1
InChIKeyNWLRNMQIDDTLCP-XZKBKLFHSA-N
MW630.23 g/mol
LogP7.22
Rot. Bonds15

About 3-[1-[[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-propylamino]propan-2-ylideneamino]propanoic acid

3-[1-[[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-propylamino]propan-2-ylideneamino]propanoic acid (PubChem CID 118909491) has the molecular formula C31H41ClFN7O2S and a molecular weight of 630.23 g/mol. Its IUPAC name is 3-[1-[[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-propylamino]propan-2-ylideneamino]propanoic acid.

Molecular Properties

Compound Name3-[1-[[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-propylamino]propan-2-ylideneamino]propanoic acid
PubChem CID118909491
Molecular FormulaC31H41ClFN7O2S
Molecular Weight630.23 g/mol
Exact Mass629.27
IUPAC Name3-[1-[[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-propylamino]propan-2-ylideneamino]propanoic acid
SMILESCCCN(C/C(C)=N/CCC(=O)O)c1ncnc(Nc2nc(-c3cc(Cl)cc(CC)c3)c(CN3CCC[C@H]3CC)s2)c1F
InChIInChI=1S/C31H41ClFN7O2S/c1-5-12-40(17-20(4)34-11-10-26(41)42)30-27(33)29(35-19-36-30)38-31-37-28(22-14-21(6-2)15-23(32)16-22)25(43-31)18-39-13-8-9-24(39)7-3/h14-16,19,24H,5-13,17-18H2,1-4H3,(H,41,42)(H,35,36,37,38)/b34-20+/t24-/m1/s1
InChIKeyNWLRNMQIDDTLCP-XZKBKLFHSA-N
XLogP7.22
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.23
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[1-[[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-propylamino]propan-2-ylideneamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-propylamino]propan-2-ylideneamino]propanoic acid?
The IUPAC name of 3-[1-[[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-propylamino]propan-2-ylideneamino]propanoic acid (CID 118909491) is 3-[1-[[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-propylamino]propan-2-ylideneamino]propanoic acid.
What is the SMILES notation for 3-[1-[[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-propylamino]propan-2-ylideneamino]propanoic acid?
The canonical SMILES for 3-[1-[[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-propylamino]propan-2-ylideneamino]propanoic acid is CCCN(C/C(C)=N/CCC(=O)O)c1ncnc(Nc2nc(-c3cc(Cl)cc(CC)c3)c(CN3CCC[C@H]3CC)s2)c1F.
What is the InChIKey of 3-[1-[[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-propylamino]propan-2-ylideneamino]propanoic acid?
The InChIKey is NWLRNMQIDDTLCP-XZKBKLFHSA-N. The full InChI is InChI=1S/C31H41ClFN7O2S/c1-5-12-40(17-20(4)34-11-10-26(41)42)30-27(33)29(35-19-36-30)38-31-37-28(22-14-21(6-2)15-23(32)16-22)25(43-31)18-39-13-8-9-24(39)7-3/h14-16,19,24H,5-13,17-18H2,1-4H3,(H,41,42)(H,35,36,37,38)/b34-20+/t24-/m1/s1.
What are the key properties of 3-[1-[[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-propylamino]propan-2-ylideneamino]propanoic acid?
3-[1-[[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-propylamino]propan-2-ylideneamino]propanoic acid has a molecular weight of 630.23 g/mol, XLogP of 7.22, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-propylamino]propan-2-ylideneamino]propanoic acid is sourced from PubChem (CID 118909491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).