(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide

C28H34N4O6S — CID 129021415

About (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide

(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide (PubChem CID 129021415) has the molecular formula C28H34N4O6S and a molecular weight of 554.67 g/mol. Its IUPAC name is (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide
• PubChem CID: 129021415
• Molecular Formula: C28H34N4O6S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.22
• IUPAC Name: (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide
• SMILES: C[C@@](CCN1Cc2cc(C#Cc3ccc(C4(CN5CCOCC5)CC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
• InChI: InChI=1S/C28H34N4O6S/c1-27(25(33)29-35,39(2,36)37)11-12-31-19-24-17-22(18-32(24)26(31)34)4-3-21-5-7-23(8-6-21)28(9-10-28)20-30-13-15-38-16-14-30/h5-8,17-18,35H,9-16,19-20H2,1-2H3,(H,29,33)/t27-/m1/s1
• InChIKey: YZIWYJAAMXYXEF-HHHXNRCGSA-N
• XLogP: 1.73
• TPSA: 121.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide?

The IUPAC name of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide (CID 129021415) is (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide.

What is the SMILES notation for (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide?

The canonical SMILES for (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide is C[C@@](CCN1Cc2cc(C#Cc3ccc(C4(CN5CCOCC5)CC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.

What is the InChIKey of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide?

The InChIKey is YZIWYJAAMXYXEF-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H34N4O6S/c1-27(25(33)29-35,39(2,36)37)11-12-31-19-24-17-22(18-32(24)26(31)34)4-3-21-5-7-23(8-6-21)28(9-10-28)20-30-13-15-38-16-14-30/h5-8,17-18,35H,9-16,19-20H2,1-2H3,(H,29,33)/t27-/m1/s1.

What are the key properties of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide?

(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide has a molecular weight of 554.67 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide is sourced from PubChem (CID 129021415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).