2-tert-butyl-3-[[4-methyl-5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylic acid

C27H38N8O5S3 — CID 174155306

IUPAC2-tert-butyl-3-[[4-methyl-5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylic acid
SMILESCc1nc(NC(=O)C2CN(C(=O)O)C2C(C)(C)C)sc1S(=O)(=O)N1CCN(C[C@H](C)Nc2ncnc3c(C)csc23)CC1
InChIInChI=1S/C27H38N8O5S3/c1-15-13-41-20-19(15)28-14-29-22(20)30-16(2)11-33-7-9-34(10-8-33)43(39,40)24-17(3)31-25(42-24)32-23(36)18-12-35(26(37)38)21(18)27(4,5)6/h13-14,16,18,21H,7-12H2,1-6H3,(H,37,38)(H,28,29,30)(H,31,32,36)/t16-,18?,21?/m0/s1
InChIKeyXUAOIAQILYNIPO-AFJQURTJSA-N
MW650.85 g/mol
LogP3.53
Rot. Bonds8

About 2-tert-butyl-3-[[4-methyl-5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylic acid

2-tert-butyl-3-[[4-methyl-5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylic acid (PubChem CID 174155306) has the molecular formula C27H38N8O5S3 and a molecular weight of 650.85 g/mol. Its IUPAC name is 2-tert-butyl-3-[[4-methyl-5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[[4-methyl-5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylic acid
PubChem CID174155306
Molecular FormulaC27H38N8O5S3
Molecular Weight650.85 g/mol
Exact Mass650.21
IUPAC Name2-tert-butyl-3-[[4-methyl-5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylic acid
SMILESCc1nc(NC(=O)C2CN(C(=O)O)C2C(C)(C)C)sc1S(=O)(=O)N1CCN(C[C@H](C)Nc2ncnc3c(C)csc23)CC1
InChIInChI=1S/C27H38N8O5S3/c1-15-13-41-20-19(15)28-14-29-22(20)30-16(2)11-33-7-9-34(10-8-33)43(39,40)24-17(3)31-25(42-24)32-23(36)18-12-35(26(37)38)21(18)27(4,5)6/h13-14,16,18,21H,7-12H2,1-6H3,(H,37,38)(H,28,29,30)(H,31,32,36)/t16-,18?,21?/m0/s1
InChIKeyXUAOIAQILYNIPO-AFJQURTJSA-N
XLogP3.53
TPSA160.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-tert-butyl-3-[[4-methyl-5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[[4-methyl-5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[[4-methyl-5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylic acid (CID 174155306) is 2-tert-butyl-3-[[4-methyl-5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[[4-methyl-5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[[4-methyl-5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylic acid is Cc1nc(NC(=O)C2CN(C(=O)O)C2C(C)(C)C)sc1S(=O)(=O)N1CCN(C[C@H](C)Nc2ncnc3c(C)csc23)CC1.
What is the InChIKey of 2-tert-butyl-3-[[4-methyl-5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylic acid?
The InChIKey is XUAOIAQILYNIPO-AFJQURTJSA-N. The full InChI is InChI=1S/C27H38N8O5S3/c1-15-13-41-20-19(15)28-14-29-22(20)30-16(2)11-33-7-9-34(10-8-33)43(39,40)24-17(3)31-25(42-24)32-23(36)18-12-35(26(37)38)21(18)27(4,5)6/h13-14,16,18,21H,7-12H2,1-6H3,(H,37,38)(H,28,29,30)(H,31,32,36)/t16-,18?,21?/m0/s1.
What are the key properties of 2-tert-butyl-3-[[4-methyl-5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylic acid?
2-tert-butyl-3-[[4-methyl-5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylic acid has a molecular weight of 650.85 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[[4-methyl-5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 174155306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).