[[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-fluoro-2-propan-2-ylbenzoate

C48H57FN4O11 — CID 159398342

About [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-fluoro-2-propan-2-ylbenzoate

[[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-fluoro-2-propan-2-ylbenzoate (PubChem CID 159398342) has the molecular formula C48H57FN4O11 and a molecular weight of 885.00 g/mol. Its IUPAC name is [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-fluoro-2-propan-2-ylbenzoate.

Molecular Properties

• Compound Name: [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-fluoro-2-propan-2-ylbenzoate
• PubChem CID: 159398342
• Molecular Formula: C48H57FN4O11
• Molecular Weight: 885.00 g/mol
• Exact Mass: 884.40
• IUPAC Name: [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-fluoro-2-propan-2-ylbenzoate
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(C)=O)C(=O)OCc3ccccc3)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(F)cc1C(C)C
• InChI: InChI=1S/C48H57FN4O11/c1-7-10-12-17-36(40(8-2)53(29-54)64-47(59)35-21-19-34(49)26-38(35)30(4)5)44(56)50-28-51-46(58)42-23-22-41(63-42)33-18-20-37(43(25-33)61-9-3)45(57)52-39(24-31(6)55)48(60)62-27-32-15-13-11-14-16-32/h11,13-16,18-23,25-26,29-30,36,39-40H,7-10,12,17,24,27-28H2,1-6H3,(H,50,56)(H,51,58)(H,52,57)/t36-,39+,40-/m1/s1
• InChIKey: LNADHEMAMKMFOV-PHAHKRTLSA-N
• XLogP: 7.44
• TPSA: 199.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.00
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-fluoro-2-propan-2-ylbenzoate?

The IUPAC name of [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-fluoro-2-propan-2-ylbenzoate (CID 159398342) is [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-fluoro-2-propan-2-ylbenzoate.

What is the SMILES notation for [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-fluoro-2-propan-2-ylbenzoate?

The canonical SMILES for [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-fluoro-2-propan-2-ylbenzoate is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(C)=O)C(=O)OCc3ccccc3)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(F)cc1C(C)C.

What is the InChIKey of [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-fluoro-2-propan-2-ylbenzoate?

The InChIKey is LNADHEMAMKMFOV-PHAHKRTLSA-N. The full InChI is InChI=1S/C48H57FN4O11/c1-7-10-12-17-36(40(8-2)53(29-54)64-47(59)35-21-19-34(49)26-38(35)30(4)5)44(56)50-28-51-46(58)42-23-22-41(63-42)33-18-20-37(43(25-33)61-9-3)45(57)52-39(24-31(6)55)48(60)62-27-32-15-13-11-14-16-32/h11,13-16,18-23,25-26,29-30,36,39-40H,7-10,12,17,24,27-28H2,1-6H3,(H,50,56)(H,51,58)(H,52,57)/t36-,39+,40-/m1/s1.

What are the key properties of [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-fluoro-2-propan-2-ylbenzoate?

[[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-fluoro-2-propan-2-ylbenzoate has a molecular weight of 885.00 g/mol, XLogP of 7.44, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-fluoro-2-propan-2-ylbenzoate is sourced from PubChem (CID 159398342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).