(2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide

C26H25N5O6S — CID 11613491

IUPAC(2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
SMILESCC(=O)c1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)N2C(=O)N[C@H](c3ccc(OCC(N)=O)cc3)C2=O)n1
InChIInChI=1S/C26H25N5O6S/c1-14(16-6-4-3-5-7-16)22(23(34)30-25-28-19(13-38-25)15(2)32)31-24(35)21(29-26(31)36)17-8-10-18(11-9-17)37-12-20(27)33/h3-11,13-14,21-22H,12H2,1-2H3,(H2,27,33)(H,29,36)(H,28,30,34)/t14-,21+,22-/m0/s1
InChIKeyAYTSWSRJBHEGRA-CUJSYCCXSA-N
MW535.58 g/mol
LogP2.61
Rot. Bonds10

About (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide

(2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide (PubChem CID 11613491) has the molecular formula C26H25N5O6S and a molecular weight of 535.58 g/mol. Its IUPAC name is (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide.

Molecular Properties

Compound Name(2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
PubChem CID11613491
Molecular FormulaC26H25N5O6S
Molecular Weight535.58 g/mol
Exact Mass535.15
IUPAC Name(2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
SMILESCC(=O)c1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)N2C(=O)N[C@H](c3ccc(OCC(N)=O)cc3)C2=O)n1
InChIInChI=1S/C26H25N5O6S/c1-14(16-6-4-3-5-7-16)22(23(34)30-25-28-19(13-38-25)15(2)32)31-24(35)21(29-26(31)36)17-8-10-18(11-9-17)37-12-20(27)33/h3-11,13-14,21-22H,12H2,1-2H3,(H2,27,33)(H,29,36)(H,28,30,34)/t14-,21+,22-/m0/s1
InChIKeyAYTSWSRJBHEGRA-CUJSYCCXSA-N
XLogP2.61
TPSA160.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
The IUPAC name of (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide (CID 11613491) is (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide.
What is the SMILES notation for (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
The canonical SMILES for (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide is CC(=O)c1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)N2C(=O)N[C@H](c3ccc(OCC(N)=O)cc3)C2=O)n1.
What is the InChIKey of (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
The InChIKey is AYTSWSRJBHEGRA-CUJSYCCXSA-N. The full InChI is InChI=1S/C26H25N5O6S/c1-14(16-6-4-3-5-7-16)22(23(34)30-25-28-19(13-38-25)15(2)32)31-24(35)21(29-26(31)36)17-8-10-18(11-9-17)37-12-20(27)33/h3-11,13-14,21-22H,12H2,1-2H3,(H2,27,33)(H,29,36)(H,28,30,34)/t14-,21+,22-/m0/s1.
What are the key properties of (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
(2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide has a molecular weight of 535.58 g/mol, XLogP of 2.61, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide is sourced from PubChem (CID 11613491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).