4-iodo-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide

C29H37IN4O4 — CID 23625475

About 4-iodo-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide

4-iodo-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide (PubChem CID 23625475) has the molecular formula C29H37IN4O4 and a molecular weight of 632.54 g/mol. Its IUPAC name is 4-iodo-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide.

Molecular Properties

• Compound Name: 4-iodo-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide
• PubChem CID: 23625475
• Molecular Formula: C29H37IN4O4
• Molecular Weight: 632.54 g/mol
• Exact Mass: 632.19
• IUPAC Name: 4-iodo-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide
• SMILES: O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc(I)cc1
• InChI: InChI=1S/C29H37IN4O4/c30-24-11-9-23(10-12-24)26(35)33-29(13-4-5-14-29)28(37)32-25(21-22-7-2-1-3-8-22)27(36)31-15-6-16-34-17-19-38-20-18-34/h1-3,7-12,25H,4-6,13-21H2,(H,31,36)(H,32,37)(H,33,35)/t25-/m1/s1
• InChIKey: XJWRILQRCUFJMC-RUZDIDTESA-N
• XLogP: 2.90
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.54
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?

The IUPAC name of 4-iodo-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide (CID 23625475) is 4-iodo-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide.

What is the SMILES notation for 4-iodo-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?

The canonical SMILES for 4-iodo-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide is O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc(I)cc1.

What is the InChIKey of 4-iodo-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?

The InChIKey is XJWRILQRCUFJMC-RUZDIDTESA-N. The full InChI is InChI=1S/C29H37IN4O4/c30-24-11-9-23(10-12-24)26(35)33-29(13-4-5-14-29)28(37)32-25(21-22-7-2-1-3-8-22)27(36)31-15-6-16-34-17-19-38-20-18-34/h1-3,7-12,25H,4-6,13-21H2,(H,31,36)(H,32,37)(H,33,35)/t25-/m1/s1.

What are the key properties of 4-iodo-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?

4-iodo-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide has a molecular weight of 632.54 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-iodo-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide is sourced from PubChem (CID 23625475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).