[[(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] 3-fluoro-4-pyrrolidin-1-ylbenzoate

C49H58FN5O11 — CID 159679057

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] 3-fluoro-4-pyrrolidin-1-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] 3-fluoro-4-pyrrolidin-1-ylbenzoate (PubChem CID 159679057) has the molecular formula C49H58FN5O11 and a molecular weight of 912.02 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] 3-fluoro-4-pyrrolidin-1-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] 3-fluoro-4-pyrrolidin-1-ylbenzoate
• PubChem CID: 159679057
• Molecular Formula: C49H58FN5O11
• Molecular Weight: 912.02 g/mol
• Exact Mass: 911.41
• 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] 3-fluoro-4-pyrrolidin-1-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(N2CCCC2)c(F)c1
• InChI: InChI=1S/C49H58FN5O11/c1-5-8-10-17-36(40(6-2)55(31-56)66-48(61)35-19-21-41(38(50)27-35)54-24-13-14-25-54)45(58)51-30-52-47(60)43-23-22-42(65-43)34-18-20-37(44(28-34)63-7-3)46(59)53-39(26-32(4)57)49(62)64-29-33-15-11-9-12-16-33/h9,11-12,15-16,18-23,27-28,31,36,39-40H,5-8,10,13-14,17,24-26,29-30H2,1-4H3,(H,51,58)(H,52,60)(H,53,59)/t36-,39+,40-/m1/s1
• InChIKey: MUZFIDGPVRLELY-PHAHKRTLSA-N
• XLogP: 6.91
• TPSA: 202.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.02
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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] 3-fluoro-4-pyrrolidin-1-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] 3-fluoro-4-pyrrolidin-1-ylbenzoate (CID 159679057) 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] 3-fluoro-4-pyrrolidin-1-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] 3-fluoro-4-pyrrolidin-1-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] 3-fluoro-4-pyrrolidin-1-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(N2CCCC2)c(F)c1.

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] 3-fluoro-4-pyrrolidin-1-ylbenzoate?

The InChIKey is MUZFIDGPVRLELY-PHAHKRTLSA-N. The full InChI is InChI=1S/C49H58FN5O11/c1-5-8-10-17-36(40(6-2)55(31-56)66-48(61)35-19-21-41(38(50)27-35)54-24-13-14-25-54)45(58)51-30-52-47(60)43-23-22-42(65-43)34-18-20-37(44(28-34)63-7-3)46(59)53-39(26-32(4)57)49(62)64-29-33-15-11-9-12-16-33/h9,11-12,15-16,18-23,27-28,31,36,39-40H,5-8,10,13-14,17,24-26,29-30H2,1-4H3,(H,51,58)(H,52,60)(H,53,59)/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] 3-fluoro-4-pyrrolidin-1-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] 3-fluoro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 912.02 g/mol, XLogP of 6.91, 25 rotatable bonds, 3 hydrogen bond donors, and 12 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] 3-fluoro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 159679057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).