3-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]carbonyloxypropyl (2S,3S)-2-amino-3-methylpentanoate

C28H34BrFN4O7 — CID 68769875

About 3-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]carbonyloxypropyl (2S,3S)-2-amino-3-methylpentanoate

3-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]carbonyloxypropyl (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 68769875) has the molecular formula C28H34BrFN4O7 and a molecular weight of 637.50 g/mol. Its IUPAC name is 3-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]carbonyloxypropyl (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

• Compound Name: 3-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]carbonyloxypropyl (2S,3S)-2-amino-3-methylpentanoate
• PubChem CID: 68769875
• Molecular Formula: C28H34BrFN4O7
• Molecular Weight: 637.50 g/mol
• Exact Mass: 636.16
• IUPAC Name: 3-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]carbonyloxypropyl (2S,3S)-2-amino-3-methylpentanoate
• SMILES: CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1OC(=O)OCCCOC(=O)[C@@H](N)[C@@H](C)CC
• InChI: InChI=1S/C28H34BrFN4O7/c1-4-15(3)24(31)26(36)39-11-6-12-40-28(38)41-25-17(21(35)5-2)8-9-19(30)23(25)18-13-20(18)33-27(37)34-22-10-7-16(29)14-32-22/h7-10,14-15,18,20,24H,4-6,11-13,31H2,1-3H3,(H2,32,33,34,37)/t15-,18?,20?,24-/m0/s1
• InChIKey: KXSPHAOLOBLXBX-UIUHQXJLSA-N
• XLogP: 5.08
• TPSA: 158.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.50
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]carbonyloxypropyl (2S,3S)-2-amino-3-methylpentanoate?

The IUPAC name of 3-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]carbonyloxypropyl (2S,3S)-2-amino-3-methylpentanoate (CID 68769875) is 3-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]carbonyloxypropyl (2S,3S)-2-amino-3-methylpentanoate.

What is the SMILES notation for 3-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]carbonyloxypropyl (2S,3S)-2-amino-3-methylpentanoate?

The canonical SMILES for 3-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]carbonyloxypropyl (2S,3S)-2-amino-3-methylpentanoate is CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1OC(=O)OCCCOC(=O)[C@@H](N)[C@@H](C)CC.

What is the InChIKey of 3-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]carbonyloxypropyl (2S,3S)-2-amino-3-methylpentanoate?

The InChIKey is KXSPHAOLOBLXBX-UIUHQXJLSA-N. The full InChI is InChI=1S/C28H34BrFN4O7/c1-4-15(3)24(31)26(36)39-11-6-12-40-28(38)41-25-17(21(35)5-2)8-9-19(30)23(25)18-13-20(18)33-27(37)34-22-10-7-16(29)14-32-22/h7-10,14-15,18,20,24H,4-6,11-13,31H2,1-3H3,(H2,32,33,34,37)/t15-,18?,20?,24-/m0/s1.

What are the key properties of 3-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]carbonyloxypropyl (2S,3S)-2-amino-3-methylpentanoate?

3-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]carbonyloxypropyl (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 637.50 g/mol, XLogP of 5.08, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]carbonyloxypropyl (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 68769875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).