(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

C28H42N4O6 — CID 58848867

About (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58848867) has the molecular formula C28H42N4O6 and a molecular weight of 530.67 g/mol. Its IUPAC name is (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58848867
• Molecular Formula: C28H42N4O6
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.31
• IUPAC Name: (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCON(CCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCCN(C)C1=O
• InChI: InChI=1S/C28H42N4O6/c1-4-11-32(38-15-5-2)25(33)19-31-18-22(20-7-8-24-21(17-20)10-16-37-24)26(27(34)35)23(31)9-14-30-13-6-12-29(3)28(30)36/h7-8,17,22-23,26H,4-6,9-16,18-19H2,1-3H3,(H,34,35)/t22-,23+,26-/m1/s1
• InChIKey: UAMMJVMNAYSXDH-MVERNJQCSA-N
• XLogP: 2.82
• TPSA: 102.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 58848867) is (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is CCCON(CCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCCN(C)C1=O.

What is the InChIKey of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is UAMMJVMNAYSXDH-MVERNJQCSA-N. The full InChI is InChI=1S/C28H42N4O6/c1-4-11-32(38-15-5-2)25(33)19-31-18-22(20-7-8-24-21(17-20)10-16-37-24)26(27(34)35)23(31)9-14-30-13-6-12-29(3)28(30)36/h7-8,17,22-23,26H,4-6,9-16,18-19H2,1-3H3,(H,34,35)/t22-,23+,26-/m1/s1.

What are the key properties of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 530.67 g/mol, XLogP of 2.82, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).