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

C27H27N5O6S — CID 11555774

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

(2S,3S)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide (PubChem CID 11555774) has the molecular formula C27H27N5O6S and a molecular weight of 549.61 g/mol. Its IUPAC name is (2S,3S)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide
• PubChem CID: 11555774
• Molecular Formula: C27H27N5O6S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.17
• IUPAC Name: (2S,3S)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide
• SMILES: CCC(=O)c1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)N2C(=O)N[C@H](c3ccc(OCC(N)=O)cc3)C2=O)n1
• InChI: InChI=1S/C27H27N5O6S/c1-3-20(33)19-14-39-26(29-19)31-24(35)23(15(2)16-7-5-4-6-8-16)32-25(36)22(30-27(32)37)17-9-11-18(12-10-17)38-13-21(28)34/h4-12,14-15,22-23H,3,13H2,1-2H3,(H2,28,34)(H,30,37)(H,29,31,35)/t15-,22+,23-/m0/s1
• InChIKey: YVMXSIYWFFCMPE-BJQRDSPESA-N
• XLogP: 3.00
• TPSA: 160.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide?

The IUPAC name of (2S,3S)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide (CID 11555774) is (2S,3S)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide.

What is the SMILES notation for (2S,3S)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide?

The canonical SMILES for (2S,3S)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide is CCC(=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)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide?

The InChIKey is YVMXSIYWFFCMPE-BJQRDSPESA-N. The full InChI is InChI=1S/C27H27N5O6S/c1-3-20(33)19-14-39-26(29-19)31-24(35)23(15(2)16-7-5-4-6-8-16)32-25(36)22(30-27(32)37)17-9-11-18(12-10-17)38-13-21(28)34/h4-12,14-15,22-23H,3,13H2,1-2H3,(H2,28,34)(H,30,37)(H,29,31,35)/t15-,22+,23-/m0/s1.

What are the key properties of (2S,3S)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide?

(2S,3S)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 549.61 g/mol, XLogP of 3.00, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 11555774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).