[1-[[4-[(2R)-4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide

C28H42FN4O6- — CID 143776703

About [1-[[4-[(2R)-4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide

[1-[[4-[(2R)-4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide (PubChem CID 143776703) has the molecular formula C28H42FN4O6- and a molecular weight of 549.66 g/mol. Its IUPAC name is [1-[[4-[(2R)-4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide.

Molecular Properties

• Compound Name: [1-[[4-[(2R)-4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide
• PubChem CID: 143776703
• Molecular Formula: C28H42FN4O6-
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.31
• IUPAC Name: [1-[[4-[(2R)-4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide
• SMILES: CC(C)C(=[N-])NC(=O)N1CCC([C@H](C)CCOc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c(F)c2)CC1
• InChI: InChI=1S/C28H42FN4O6/c1-17(2)24(30)32-26(36)33-12-9-19(10-13-33)18(3)11-14-38-21-8-7-20(22(29)16-21)15-23(25(34)35)31-27(37)39-28(4,5)6/h7-8,16-19,23H,9-15H2,1-6H3,(H3-,30,31,32,34,35,36,37)/q-1/t18-,23+/m1/s1
• InChIKey: DONHGEHVMKGKMZ-JPYJTQIMSA-N
• XLogP: 4.80
• TPSA: 139.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 [1-[[4-[(2R)-4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide?

The IUPAC name of [1-[[4-[(2R)-4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide (CID 143776703) is [1-[[4-[(2R)-4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide.

What is the SMILES notation for [1-[[4-[(2R)-4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide?

The canonical SMILES for [1-[[4-[(2R)-4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide is CC(C)C(=[N-])NC(=O)N1CCC([C@H](C)CCOc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c(F)c2)CC1.

What is the InChIKey of [1-[[4-[(2R)-4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide?

The InChIKey is DONHGEHVMKGKMZ-JPYJTQIMSA-N. The full InChI is InChI=1S/C28H42FN4O6/c1-17(2)24(30)32-26(36)33-12-9-19(10-13-33)18(3)11-14-38-21-8-7-20(22(29)16-21)15-23(25(34)35)31-27(37)39-28(4,5)6/h7-8,16-19,23H,9-15H2,1-6H3,(H3-,30,31,32,34,35,36,37)/q-1/t18-,23+/m1/s1.

What are the key properties of [1-[[4-[(2R)-4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide?

[1-[[4-[(2R)-4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide has a molecular weight of 549.66 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[(2R)-4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide is sourced from PubChem (CID 143776703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).