(2S,3S)-2-[2,4-dioxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]-3,6,6-trimethylheptanoic acid

C22H28N4O4S — CID 67406425

IUPAC(2S,3S)-2-[2,4-dioxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]-3,6,6-trimethylheptanoic acid
SMILESC[C@@H](CCC(C)(C)C)[C@@H](C(=O)O)N1CC(=O)N(Cc2csc(-c3cccnc3)n2)C1=O
InChIInChI=1S/C22H28N4O4S/c1-14(7-8-22(2,3)4)18(20(28)29)26-12-17(27)25(21(26)30)11-16-13-31-19(24-16)15-6-5-9-23-10-15/h5-6,9-10,13-14,18H,7-8,11-12H2,1-4H3,(H,28,29)/t14-,18-/m0/s1
InChIKeyPGZCZDLPWKAPJQ-KSSFIOAISA-N
MW444.56 g/mol
LogP3.88
Rot. Bonds8

About (2S,3S)-2-[2,4-dioxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]-3,6,6-trimethylheptanoic acid

(2S,3S)-2-[2,4-dioxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]-3,6,6-trimethylheptanoic acid (PubChem CID 67406425) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is (2S,3S)-2-[2,4-dioxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]-3,6,6-trimethylheptanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[2,4-dioxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]-3,6,6-trimethylheptanoic acid
PubChem CID67406425
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name(2S,3S)-2-[2,4-dioxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]-3,6,6-trimethylheptanoic acid
SMILESC[C@@H](CCC(C)(C)C)[C@@H](C(=O)O)N1CC(=O)N(Cc2csc(-c3cccnc3)n2)C1=O
InChIInChI=1S/C22H28N4O4S/c1-14(7-8-22(2,3)4)18(20(28)29)26-12-17(27)25(21(26)30)11-16-13-31-19(24-16)15-6-5-9-23-10-15/h5-6,9-10,13-14,18H,7-8,11-12H2,1-4H3,(H,28,29)/t14-,18-/m0/s1
InChIKeyPGZCZDLPWKAPJQ-KSSFIOAISA-N
XLogP3.88
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,3S)-2-[2,4-dioxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]-3,6,6-trimethylheptanoic acid?
The IUPAC name of (2S,3S)-2-[2,4-dioxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]-3,6,6-trimethylheptanoic acid (CID 67406425) is (2S,3S)-2-[2,4-dioxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]-3,6,6-trimethylheptanoic acid.
What is the SMILES notation for (2S,3S)-2-[2,4-dioxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]-3,6,6-trimethylheptanoic acid?
The canonical SMILES for (2S,3S)-2-[2,4-dioxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]-3,6,6-trimethylheptanoic acid is C[C@@H](CCC(C)(C)C)[C@@H](C(=O)O)N1CC(=O)N(Cc2csc(-c3cccnc3)n2)C1=O.
What is the InChIKey of (2S,3S)-2-[2,4-dioxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]-3,6,6-trimethylheptanoic acid?
The InChIKey is PGZCZDLPWKAPJQ-KSSFIOAISA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-14(7-8-22(2,3)4)18(20(28)29)26-12-17(27)25(21(26)30)11-16-13-31-19(24-16)15-6-5-9-23-10-15/h5-6,9-10,13-14,18H,7-8,11-12H2,1-4H3,(H,28,29)/t14-,18-/m0/s1.
What are the key properties of (2S,3S)-2-[2,4-dioxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]-3,6,6-trimethylheptanoic acid?
(2S,3S)-2-[2,4-dioxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]-3,6,6-trimethylheptanoic acid has a molecular weight of 444.56 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2,4-dioxo-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]-3,6,6-trimethylheptanoic acid is sourced from PubChem (CID 67406425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).