[4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl] carbamate

C28H33N7O5S — CID 122453080

About [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl] carbamate

[4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl] carbamate (PubChem CID 122453080) has the molecular formula C28H33N7O5S and a molecular weight of 579.68 g/mol. Its IUPAC name is [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl] carbamate.

Molecular Properties

• Compound Name: [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl] carbamate
• PubChem CID: 122453080
• Molecular Formula: C28H33N7O5S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.23
• IUPAC Name: [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl] carbamate
• SMILES: [H]/N=C(\N)c1ccc(C(=O)N2C[C@@H](C3CCN(S(C)(=O)=O)CC3)C[C@H]2c2ncc(-c3ccc(OC(N)=O)cc3)[nH]2)cc1
• InChI: InChI=1S/C28H33N7O5S/c1-41(38,39)34-12-10-17(11-13-34)21-14-24(35(16-21)27(36)20-4-2-19(3-5-20)25(29)30)26-32-15-23(33-26)18-6-8-22(9-7-18)40-28(31)37/h2-9,15,17,21,24H,10-14,16H2,1H3,(H3,29,30)(H2,31,37)(H,32,33)/t21-,24-/m0/s1
• InChIKey: JVQSHDOCHHLGNG-URXFXBBRSA-N
• XLogP: 2.69
• TPSA: 188.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl] carbamate?

The IUPAC name of [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl] carbamate (CID 122453080) is [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl] carbamate.

What is the SMILES notation for [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl] carbamate?

The canonical SMILES for [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl] carbamate is [H]/N=C(\N)c1ccc(C(=O)N2C[C@@H](C3CCN(S(C)(=O)=O)CC3)C[C@H]2c2ncc(-c3ccc(OC(N)=O)cc3)[nH]2)cc1.

What is the InChIKey of [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl] carbamate?

The InChIKey is JVQSHDOCHHLGNG-URXFXBBRSA-N. The full InChI is InChI=1S/C28H33N7O5S/c1-41(38,39)34-12-10-17(11-13-34)21-14-24(35(16-21)27(36)20-4-2-19(3-5-20)25(29)30)26-32-15-23(33-26)18-6-8-22(9-7-18)40-28(31)37/h2-9,15,17,21,24H,10-14,16H2,1H3,(H3,29,30)(H2,31,37)(H,32,33)/t21-,24-/m0/s1.

What are the key properties of [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl] carbamate?

[4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl] carbamate has a molecular weight of 579.68 g/mol, XLogP of 2.69, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl] carbamate is sourced from PubChem (CID 122453080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).