(2S,4R)-4-[(4-bromophenyl)methoxy]-N-[(5-carbamimidoyl-2,3-dihydrothiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

C28H41BrN6O5S2 — CID 70294245

About (2S,4R)-4-[(4-bromophenyl)methoxy]-N-[(5-carbamimidoyl-2,3-dihydrothiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(4-bromophenyl)methoxy]-N-[(5-carbamimidoyl-2,3-dihydrothiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 70294245) has the molecular formula C28H41BrN6O5S2 and a molecular weight of 685.71 g/mol. Its IUPAC name is (2S,4R)-4-[(4-bromophenyl)methoxy]-N-[(5-carbamimidoyl-2,3-dihydrothiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-[(4-bromophenyl)methoxy]-N-[(5-carbamimidoyl-2,3-dihydrothiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 70294245
• Molecular Formula: C28H41BrN6O5S2
• Molecular Weight: 685.71 g/mol
• Exact Mass: 684.18
• IUPAC Name: (2S,4R)-4-[(4-bromophenyl)methoxy]-N-[(5-carbamimidoyl-2,3-dihydrothiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)C1=CCC(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Br)cc3)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)S1
• InChI: InChI=1S/C28H41BrN6O5S2/c1-42(38,39)34-23(8-4-18-10-12-32-13-11-18)28(37)35-16-21(40-17-19-2-5-20(29)6-3-19)14-24(35)27(36)33-15-22-7-9-25(41-22)26(30)31/h2-3,5-6,9,18,21-24,32,34H,4,7-8,10-17H2,1H3,(H3,30,31)(H,33,36)/t21-,22?,23-,24+/m1/s1
• InChIKey: KUMAYBJMUYOXBA-XALAGWIPSA-N
• XLogP: 2.07
• TPSA: 166.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.71
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 (2S,4R)-4-[(4-bromophenyl)methoxy]-N-[(5-carbamimidoyl-2,3-dihydrothiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-[(4-bromophenyl)methoxy]-N-[(5-carbamimidoyl-2,3-dihydrothiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 70294245) is (2S,4R)-4-[(4-bromophenyl)methoxy]-N-[(5-carbamimidoyl-2,3-dihydrothiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-[(4-bromophenyl)methoxy]-N-[(5-carbamimidoyl-2,3-dihydrothiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-[(4-bromophenyl)methoxy]-N-[(5-carbamimidoyl-2,3-dihydrothiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)C1=CCC(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Br)cc3)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)S1.

What is the InChIKey of (2S,4R)-4-[(4-bromophenyl)methoxy]-N-[(5-carbamimidoyl-2,3-dihydrothiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is KUMAYBJMUYOXBA-XALAGWIPSA-N. The full InChI is InChI=1S/C28H41BrN6O5S2/c1-42(38,39)34-23(8-4-18-10-12-32-13-11-18)28(37)35-16-21(40-17-19-2-5-20(29)6-3-19)14-24(35)27(36)33-15-22-7-9-25(41-22)26(30)31/h2-3,5-6,9,18,21-24,32,34H,4,7-8,10-17H2,1H3,(H3,30,31)(H,33,36)/t21-,22?,23-,24+/m1/s1.

What are the key properties of (2S,4R)-4-[(4-bromophenyl)methoxy]-N-[(5-carbamimidoyl-2,3-dihydrothiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-[(4-bromophenyl)methoxy]-N-[(5-carbamimidoyl-2,3-dihydrothiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 685.71 g/mol, XLogP of 2.07, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[(4-bromophenyl)methoxy]-N-[(5-carbamimidoyl-2,3-dihydrothiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70294245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).