2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(trifluoromethyl)pyrimidine-4-carboxylic acid

C40H36F3N7O5S — CID 70093010

IUPAC2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(trifluoromethyl)pyrimidine-4-carboxylic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccc(-c3ccsc3)cc2)C(=O)N(c2ncc(C(F)(F)F)c(C(=O)O)n2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)NN)c1
InChIInChI=1S/C40H36F3N7O5S/c1-22-14-23(2)16-27(15-22)36(52)49(3)33(17-24-8-10-25(11-9-24)26-12-13-56-21-26)37(53)50(39-46-20-30(40(41,42)43)34(47-39)38(54)55)32(35(51)48-44)18-28-19-45-31-7-5-4-6-29(28)31/h4-16,19-21,32-33,45H,17-18,44H2,1-3H3,(H,48,51)(H,54,55)/t32-,33-/m0/s1
InChIKeyJQRWWWXBWJWTJZ-LQJZCPKCSA-N
MW783.83 g/mol
LogP6.34
Rot. Bonds12

About 2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(trifluoromethyl)pyrimidine-4-carboxylic acid

2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(trifluoromethyl)pyrimidine-4-carboxylic acid (PubChem CID 70093010) has the molecular formula C40H36F3N7O5S and a molecular weight of 783.83 g/mol. Its IUPAC name is 2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(trifluoromethyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(trifluoromethyl)pyrimidine-4-carboxylic acid
PubChem CID70093010
Molecular FormulaC40H36F3N7O5S
Molecular Weight783.83 g/mol
Exact Mass783.25
IUPAC Name2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(trifluoromethyl)pyrimidine-4-carboxylic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccc(-c3ccsc3)cc2)C(=O)N(c2ncc(C(F)(F)F)c(C(=O)O)n2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)NN)c1
InChIInChI=1S/C40H36F3N7O5S/c1-22-14-23(2)16-27(15-22)36(52)49(3)33(17-24-8-10-25(11-9-24)26-12-13-56-21-26)37(53)50(39-46-20-30(40(41,42)43)34(47-39)38(54)55)32(35(51)48-44)18-28-19-45-31-7-5-4-6-29(28)31/h4-16,19-21,32-33,45H,17-18,44H2,1-3H3,(H,48,51)(H,54,55)/t32-,33-/m0/s1
InChIKeyJQRWWWXBWJWTJZ-LQJZCPKCSA-N
XLogP6.34
TPSA174.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.83
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70093660
3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid
CID 139749194
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(4-methoxyphenyl)sulfonylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70092176
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(1,3,4-thiadiazol-2-ylsulfonyl)amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70092541
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-methylphenyl)sulfonylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70093187
N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70092684
N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 21460641
methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 22880649
N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 174376574
benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate
CID 154442880
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 70093050
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67674645

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(trifluoromethyl)pyrimidine-4-carboxylic acid (CID 70093010) is 2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(trifluoromethyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(trifluoromethyl)pyrimidine-4-carboxylic acid is Cc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccc(-c3ccsc3)cc2)C(=O)N(c2ncc(C(F)(F)F)c(C(=O)O)n2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)NN)c1.
What is the InChIKey of 2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The InChIKey is JQRWWWXBWJWTJZ-LQJZCPKCSA-N. The full InChI is InChI=1S/C40H36F3N7O5S/c1-22-14-23(2)16-27(15-22)36(52)49(3)33(17-24-8-10-25(11-9-24)26-12-13-56-21-26)37(53)50(39-46-20-30(40(41,42)43)34(47-39)38(54)55)32(35(51)48-44)18-28-19-45-31-7-5-4-6-29(28)31/h4-16,19-21,32-33,45H,17-18,44H2,1-3H3,(H,48,51)(H,54,55)/t32-,33-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(trifluoromethyl)pyrimidine-4-carboxylic acid?
2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(trifluoromethyl)pyrimidine-4-carboxylic acid has a molecular weight of 783.83 g/mol, XLogP of 6.34, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(trifluoromethyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 70093010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).