[2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate

C28H27BrFN5O5 — CID 70157627

About [2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate

[2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate (PubChem CID 70157627) has the molecular formula C28H27BrFN5O5 and a molecular weight of 612.46 g/mol. Its IUPAC name is [2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate.

Molecular Properties

• Compound Name: [2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate
• PubChem CID: 70157627
• Molecular Formula: C28H27BrFN5O5
• Molecular Weight: 612.46 g/mol
• Exact Mass: 611.12
• IUPAC Name: [2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate
• SMILES: CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(Br)cn2)c1OC(=O)c1cccc(NC(=O)[C@H](C)N)c1
• InChI: InChI=1S/C28H27BrFN5O5/c1-3-22(36)18-8-9-20(30)24(19-12-21(19)34-28(39)35-23-10-7-16(29)13-32-23)25(18)40-27(38)15-5-4-6-17(11-15)33-26(37)14(2)31/h4-11,13-14,19,21H,3,12,31H2,1-2H3,(H,33,37)(H2,32,34,35,39)/t14-,19+,21-/m0/s1
• InChIKey: DKXWDFDFKSJBJI-ZKYUUJBMSA-N
• XLogP: 4.76
• TPSA: 152.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.46
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate?

The IUPAC name of [2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate (CID 70157627) is [2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate.

What is the SMILES notation for [2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate?

The canonical SMILES for [2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate is CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(Br)cn2)c1OC(=O)c1cccc(NC(=O)[C@H](C)N)c1.

What is the InChIKey of [2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate?

The InChIKey is DKXWDFDFKSJBJI-ZKYUUJBMSA-N. The full InChI is InChI=1S/C28H27BrFN5O5/c1-3-22(36)18-8-9-20(30)24(19-12-21(19)34-28(39)35-23-10-7-16(29)13-32-23)25(18)40-27(38)15-5-4-6-17(11-15)33-26(37)14(2)31/h4-11,13-14,19,21H,3,12,31H2,1-2H3,(H,33,37)(H2,32,34,35,39)/t14-,19+,21-/m0/s1.

What are the key properties of [2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate?

[2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate has a molecular weight of 612.46 g/mol, XLogP of 4.76, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate is sourced from PubChem (CID 70157627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).