(2S)-3-cyclopentyl-5-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-2-yl]-5-oxo-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]pentanoic acid

C26H42N4O6S — CID 67650698

IUPAC(2S)-3-cyclopentyl-5-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-2-yl]-5-oxo-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]pentanoic acid
SMILESCCCNC(=O)C1NC(C(=O)CC(C2CCCC2)[C@@H](CN2C(=O)N(C)C(C)(C)C2=O)C(=O)O)SC1(C)C
InChIInChI=1S/C26H42N4O6S/c1-7-12-27-20(32)19-26(4,5)37-21(28-19)18(31)13-16(15-10-8-9-11-15)17(22(33)34)14-30-23(35)25(2,3)29(6)24(30)36/h15-17,19,21,28H,7-14H2,1-6H3,(H,27,32)(H,33,34)/t16?,17-,19?,21?/m1/s1
InChIKeyOSMPZIGIKQZFRL-GZQGGKSOSA-N
MW538.71 g/mol
LogP2.46
Rot. Bonds11

About (2S)-3-cyclopentyl-5-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-2-yl]-5-oxo-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]pentanoic acid

(2S)-3-cyclopentyl-5-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-2-yl]-5-oxo-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]pentanoic acid (PubChem CID 67650698) has the molecular formula C26H42N4O6S and a molecular weight of 538.71 g/mol. Its IUPAC name is (2S)-3-cyclopentyl-5-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-2-yl]-5-oxo-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclopentyl-5-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-2-yl]-5-oxo-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]pentanoic acid
PubChem CID67650698
Molecular FormulaC26H42N4O6S
Molecular Weight538.71 g/mol
Exact Mass538.28
IUPAC Name(2S)-3-cyclopentyl-5-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-2-yl]-5-oxo-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]pentanoic acid
SMILESCCCNC(=O)C1NC(C(=O)CC(C2CCCC2)[C@@H](CN2C(=O)N(C)C(C)(C)C2=O)C(=O)O)SC1(C)C
InChIInChI=1S/C26H42N4O6S/c1-7-12-27-20(32)19-26(4,5)37-21(28-19)18(31)13-16(15-10-8-9-11-15)17(22(33)34)14-30-23(35)25(2,3)29(6)24(30)36/h15-17,19,21,28H,7-14H2,1-6H3,(H,27,32)(H,33,34)/t16?,17-,19?,21?/m1/s1
InChIKeyOSMPZIGIKQZFRL-GZQGGKSOSA-N
XLogP2.46
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopentyl-5-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-2-yl]-5-oxo-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]pentanoic acid?
The IUPAC name of (2S)-3-cyclopentyl-5-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-2-yl]-5-oxo-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]pentanoic acid (CID 67650698) is (2S)-3-cyclopentyl-5-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-2-yl]-5-oxo-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]pentanoic acid.
What is the SMILES notation for (2S)-3-cyclopentyl-5-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-2-yl]-5-oxo-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]pentanoic acid?
The canonical SMILES for (2S)-3-cyclopentyl-5-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-2-yl]-5-oxo-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]pentanoic acid is CCCNC(=O)C1NC(C(=O)CC(C2CCCC2)[C@@H](CN2C(=O)N(C)C(C)(C)C2=O)C(=O)O)SC1(C)C.
What is the InChIKey of (2S)-3-cyclopentyl-5-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-2-yl]-5-oxo-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]pentanoic acid?
The InChIKey is OSMPZIGIKQZFRL-GZQGGKSOSA-N. The full InChI is InChI=1S/C26H42N4O6S/c1-7-12-27-20(32)19-26(4,5)37-21(28-19)18(31)13-16(15-10-8-9-11-15)17(22(33)34)14-30-23(35)25(2,3)29(6)24(30)36/h15-17,19,21,28H,7-14H2,1-6H3,(H,27,32)(H,33,34)/t16?,17-,19?,21?/m1/s1.
What are the key properties of (2S)-3-cyclopentyl-5-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-2-yl]-5-oxo-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]pentanoic acid?
(2S)-3-cyclopentyl-5-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-2-yl]-5-oxo-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]pentanoic acid has a molecular weight of 538.71 g/mol, XLogP of 2.46, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopentyl-5-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-2-yl]-5-oxo-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]pentanoic acid is sourced from PubChem (CID 67650698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).