2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid

C24H26N6O4S3 — CID 101261624

IUPAC2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc([C@@H]2CCCN2C(=O)c2csc([C@@H]3CCCN3C(=O)c3csc([C@@H]4CCCN4)n3)n2)n1
InChIInChI=1S/C24H26N6O4S3/c31-22(14-10-35-19(26-14)13-4-1-7-25-13)29-8-2-5-17(29)20-27-15(11-36-20)23(32)30-9-3-6-18(30)21-28-16(12-37-21)24(33)34/h10-13,17-18,25H,1-9H2,(H,33,34)/t13-,17-,18-/m0/s1
InChIKeyXNSMHDHWYUSMTQ-KKXDTOCCSA-N
MW558.71 g/mol
LogP4.13
Rot. Bonds6

About 2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid

2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 101261624) has the molecular formula C24H26N6O4S3 and a molecular weight of 558.71 g/mol. Its IUPAC name is 2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID101261624
Molecular FormulaC24H26N6O4S3
Molecular Weight558.71 g/mol
Exact Mass558.12
IUPAC Name2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc([C@@H]2CCCN2C(=O)c2csc([C@@H]3CCCN3C(=O)c3csc([C@@H]4CCCN4)n3)n2)n1
InChIInChI=1S/C24H26N6O4S3/c31-22(14-10-35-19(26-14)13-4-1-7-25-13)29-8-2-5-17(29)20-27-15(11-36-20)23(32)30-9-3-6-18(30)21-28-16(12-37-21)24(33)34/h10-13,17-18,25H,1-9H2,(H,33,34)/t13-,17-,18-/m0/s1
InChIKeyXNSMHDHWYUSMTQ-KKXDTOCCSA-N
XLogP4.13
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

ethane;2-[1-[2-methyl-1-(2-methylprop-1-enyl)imidazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 142525850
2-[1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 126833568
2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 167924124
1-[2-[1-(1,2-dimethylimidazole-4-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]ethanone
CID 137473011
ethyl 2-[(2R)-pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 40611193
N-cyclooctyl-2-pyrrolidin-2-yl-1,3-thiazole-4-carboxamide
CID 3698377
5-[2-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119126423
(2-methylpiperidin-1-yl)-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone
CID 3875834
(2-methyl-1,3-thiazol-4-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 65198464
(1,5-dimethylpyrazol-3-yl)-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95762416
(5-methylpyrazin-2-yl)-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95734995
(3-hydroxyphenyl)-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone
CID 138695861

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid (CID 101261624) is 2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc([C@@H]2CCCN2C(=O)c2csc([C@@H]3CCCN3C(=O)c3csc([C@@H]4CCCN4)n3)n2)n1.
What is the InChIKey of 2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XNSMHDHWYUSMTQ-KKXDTOCCSA-N. The full InChI is InChI=1S/C24H26N6O4S3/c31-22(14-10-35-19(26-14)13-4-1-7-25-13)29-8-2-5-17(29)20-27-15(11-36-20)23(32)30-9-3-6-18(30)21-28-16(12-37-21)24(33)34/h10-13,17-18,25H,1-9H2,(H,33,34)/t13-,17-,18-/m0/s1.
What are the key properties of 2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 558.71 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 101261624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).