4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide

C29H41BrFN5O4 — CID 158121165

About 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide

4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide (PubChem CID 158121165) has the molecular formula C29H41BrFN5O4 and a molecular weight of 622.58 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide
• PubChem CID: 158121165
• Molecular Formula: C29H41BrFN5O4
• Molecular Weight: 622.58 g/mol
• Exact Mass: 621.23
• IUPAC Name: 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide
• SMILES: NC(N)=NCCC[C@H](CC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)cc1)C(=O)CF
• InChI: InChI=1S/C29H41BrFN5O4/c30-22-12-10-20(11-13-22)27(39)35-23(16-19-6-2-1-3-7-19)28(40)36-15-5-9-24(36)25(37)17-21(26(38)18-31)8-4-14-34-29(32)33/h10-13,19,21,23-24H,1-9,14-18H2,(H,35,39)(H4,32,33,34)/t21-,23+,24+/m1/s1
• InChIKey: SSIQPIHOZYQAIN-NHTMILBNSA-N
• XLogP: 3.68
• TPSA: 147.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.58
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide (CID 158121165) is 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide is NC(N)=NCCC[C@H](CC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)cc1)C(=O)CF.

What is the InChIKey of 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide?

The InChIKey is SSIQPIHOZYQAIN-NHTMILBNSA-N. The full InChI is InChI=1S/C29H41BrFN5O4/c30-22-12-10-20(11-13-22)27(39)35-23(16-19-6-2-1-3-7-19)28(40)36-15-5-9-24(36)25(37)17-21(26(38)18-31)8-4-14-34-29(32)33/h10-13,19,21,23-24H,1-9,14-18H2,(H,35,39)(H4,32,33,34)/t21-,23+,24+/m1/s1.

What are the key properties of 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide?

4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide has a molecular weight of 622.58 g/mol, XLogP of 3.68, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 158121165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).