(2-chlorophenyl)methyl N-[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C25H36ClFN6O5 — CID 135315176

About (2-chlorophenyl)methyl N-[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

(2-chlorophenyl)methyl N-[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 135315176) has the molecular formula C25H36ClFN6O5 and a molecular weight of 555.05 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl N-[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 135315176
• Molecular Formula: C25H36ClFN6O5
• Molecular Weight: 555.05 g/mol
• Exact Mass: 554.24
• IUPAC Name: (2-chlorophenyl)methyl N-[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)C(NC(=O)OCc1ccccc1Cl)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)CF
• InChI: InChI=1S/C25H36ClFN6O5/c1-15(2)21(32-25(37)38-14-16-7-3-4-8-17(16)26)23(36)33-12-6-10-19(33)22(35)31-18(20(34)13-27)9-5-11-30-24(28)29/h3-4,7-8,15,18-19,21H,5-6,9-14H2,1-2H3,(H,31,35)(H,32,37)(H4,28,29,30)
• InChIKey: SIAMIUBSJJIBIX-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 169.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.05
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of (2-chlorophenyl)methyl N-[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 135315176) is (2-chlorophenyl)methyl N-[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for (2-chlorophenyl)methyl N-[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for (2-chlorophenyl)methyl N-[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1Cl)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)CF.

What is the InChIKey of (2-chlorophenyl)methyl N-[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SIAMIUBSJJIBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClFN6O5/c1-15(2)21(32-25(37)38-14-16-7-3-4-8-17(16)26)23(36)33-12-6-10-19(33)22(35)31-18(20(34)13-27)9-5-11-30-24(28)29/h3-4,7-8,15,18-19,21H,5-6,9-14H2,1-2H3,(H,31,35)(H,32,37)(H4,28,29,30).

What are the key properties of (2-chlorophenyl)methyl N-[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

(2-chlorophenyl)methyl N-[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 555.05 g/mol, XLogP of 1.66, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl N-[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 135315176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).