(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-(6-phenoxyhexa-2,4-diynoxy)phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

C42H41N7O5S — CID 89228372

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-(6-phenoxyhexa-2,4-diynoxy)phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2nccn2C)nc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccccc2)cc1
InChIInChI=1S/C42H41N7O5S/c1-29(43-2)38(50)45-36(31-20-22-33(23-21-31)54-28-13-5-4-12-27-53-32-17-10-7-11-18-32)42(52)49-25-14-19-34(49)39(51)47-40-35(30-15-8-6-9-16-30)46-41(55-40)37-44-24-26-48(37)3/h6-11,15-18,20-24,26,29,34,36,43H,14,19,25,27-28H2,1-3H3,(H,45,50)(H,47,51)/t29-,34-,36-/m0/s1
InChIKeyGIXQRKHLYNRNIF-IWKKPNDISA-N
MW755.90 g/mol
LogP5.07
Rot. Bonds13

About (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-(6-phenoxyhexa-2,4-diynoxy)phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-(6-phenoxyhexa-2,4-diynoxy)phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 89228372) has the molecular formula C42H41N7O5S and a molecular weight of 755.90 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-(6-phenoxyhexa-2,4-diynoxy)phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-(6-phenoxyhexa-2,4-diynoxy)phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
PubChem CID89228372
Molecular FormulaC42H41N7O5S
Molecular Weight755.90 g/mol
Exact Mass755.29
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-(6-phenoxyhexa-2,4-diynoxy)phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2nccn2C)nc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccccc2)cc1
InChIInChI=1S/C42H41N7O5S/c1-29(43-2)38(50)45-36(31-20-22-33(23-21-31)54-28-13-5-4-12-27-53-32-17-10-7-11-18-32)42(52)49-25-14-19-34(49)39(51)47-40-35(30-15-8-6-9-16-30)46-41(55-40)37-44-24-26-48(37)3/h6-11,15-18,20-24,26,29,34,36,43H,14,19,25,27-28H2,1-3H3,(H,45,50)(H,47,51)/t29-,34-,36-/m0/s1
InChIKeyGIXQRKHLYNRNIF-IWKKPNDISA-N
XLogP5.07
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.90
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-(6-phenoxyhexa-2,4-diynoxy)phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide 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-((1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1H-imidazol-2-yl)thio)-N-(4-methylthiazol-2-yl)acetamide
CID 46916329
2-(6-(4-ethoxyphenyl)imidazo[2,1-b]thiazol-3-yl)-N-(4-fluorobenzyl)acetamide
CID 40509277
(2S,4S)-1-[(2S)-2-[3-[2-[2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 168297409
2-(6-(4-ethoxyphenyl)imidazo[2,1-b]thiazol-3-yl)-N-(4-methoxyphenethyl)acetamide
CID 27370377
2-(6-(4-ethoxyphenyl)imidazo[2,1-b]thiazol-3-yl)-N-(2-methoxyphenethyl)acetamide
CID 27370378
2-(6-(4-ethoxyphenyl)imidazo[2,1-b]thiazol-3-yl)-N-(3-(2-oxopyrrolidin-1-yl)propyl)acetamide
CID 27370381
N-butyl-2-(6-(4-ethoxyphenyl)imidazo[2,1-b]thiazol-3-yl)acetamide
CID 40509202
N-cyclohexyl-2-(6-(4-ethoxyphenyl)imidazo[2,1-b]thiazol-3-yl)acetamide
CID 40509205
N-{[(R)-perhydro-2-furyl]methyl}[7-(p-ethoxyphenyl)-4-thia-1,6-diazabicyclo[3.3.0]octa-2,5,7-trien-2-yl]acetamide
CID 40509231
N-benzyl-2-(6-(4-ethoxyphenyl)imidazo[2,1-b]thiazol-3-yl)acetamide
CID 40509246
2-(6-(4-ethoxyphenyl)imidazo[2,1-b]thiazol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 40509251
2-(6-(4-ethoxyphenyl)imidazo[2,1-b]thiazol-3-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 40509252

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-(6-phenoxyhexa-2,4-diynoxy)phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-(6-phenoxyhexa-2,4-diynoxy)phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (CID 89228372) is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-(6-phenoxyhexa-2,4-diynoxy)phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-(6-phenoxyhexa-2,4-diynoxy)phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-(6-phenoxyhexa-2,4-diynoxy)phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2nccn2C)nc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccccc2)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-(6-phenoxyhexa-2,4-diynoxy)phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is GIXQRKHLYNRNIF-IWKKPNDISA-N. The full InChI is InChI=1S/C42H41N7O5S/c1-29(43-2)38(50)45-36(31-20-22-33(23-21-31)54-28-13-5-4-12-27-53-32-17-10-7-11-18-32)42(52)49-25-14-19-34(49)39(51)47-40-35(30-15-8-6-9-16-30)46-41(55-40)37-44-24-26-48(37)3/h6-11,15-18,20-24,26,29,34,36,43H,14,19,25,27-28H2,1-3H3,(H,45,50)(H,47,51)/t29-,34-,36-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-(6-phenoxyhexa-2,4-diynoxy)phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-(6-phenoxyhexa-2,4-diynoxy)phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 755.90 g/mol, XLogP of 5.07, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-(6-phenoxyhexa-2,4-diynoxy)phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89228372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).