(2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide

C23H27ClF2N4O7 — CID 71031902

About (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 71031902) has the molecular formula C23H27ClF2N4O7 and a molecular weight of 544.94 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide
• PubChem CID: 71031902
• Molecular Formula: C23H27ClF2N4O7
• Molecular Weight: 544.94 g/mol
• Exact Mass: 544.15
• IUPAC Name: (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide
• SMILES: CCOC1OC(=O)CC1NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)c1ccc(NC(C)=O)c(Cl)c1
• InChI: InChI=1S/C23H27ClF2N4O7/c1-4-36-22-16(8-18(32)37-22)29-20(34)17-9-23(25,26)10-30(17)21(35)11(2)27-19(33)13-5-6-15(14(24)7-13)28-12(3)31/h5-7,11,16-17,22H,4,8-10H2,1-3H3,(H,27,33)(H,28,31)(H,29,34)/t11-,16?,17-,22?/m0/s1
• InChIKey: FUOHLDQYOSSMQA-GQEVESBGSA-N
• XLogP: 1.45
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.94
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide (CID 71031902) is (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide is CCOC1OC(=O)CC1NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)c1ccc(NC(C)=O)c(Cl)c1.

What is the InChIKey of (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide?

The InChIKey is FUOHLDQYOSSMQA-GQEVESBGSA-N. The full InChI is InChI=1S/C23H27ClF2N4O7/c1-4-36-22-16(8-18(32)37-22)29-20(34)17-9-23(25,26)10-30(17)21(35)11(2)27-19(33)13-5-6-15(14(24)7-13)28-12(3)31/h5-7,11,16-17,22H,4,8-10H2,1-3H3,(H,27,33)(H,28,31)(H,29,34)/t11-,16?,17-,22?/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 544.94 g/mol, XLogP of 1.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 71031902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).