(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-[3-[(4-iodophenyl)methylamino]-3-oxopropoxy]ethylamino]-1-oxopropan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide

C32H41IN4O5 — CID 59841710

About (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-[3-[(4-iodophenyl)methylamino]-3-oxopropoxy]ethylamino]-1-oxopropan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide

(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-[3-[(4-iodophenyl)methylamino]-3-oxopropoxy]ethylamino]-1-oxopropan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide (PubChem CID 59841710) has the molecular formula C32H41IN4O5 and a molecular weight of 688.61 g/mol. Its IUPAC name is (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-[3-[(4-iodophenyl)methylamino]-3-oxopropoxy]ethylamino]-1-oxopropan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-[3-[(4-iodophenyl)methylamino]-3-oxopropoxy]ethylamino]-1-oxopropan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide
• PubChem CID: 59841710
• Molecular Formula: C32H41IN4O5
• Molecular Weight: 688.61 g/mol
• Exact Mass: 688.21
• IUPAC Name: (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-[3-[(4-iodophenyl)methylamino]-3-oxopropoxy]ethylamino]-1-oxopropan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide
• SMILES: CC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCOCCC(=O)NCc1ccc(I)cc1
• InChI: InChI=1S/C32H41IN4O5/c1-21(2)16-24(17-22(3)38)31(40)37-29(18-25-20-35-28-7-5-4-6-27(25)28)32(41)34-13-15-42-14-12-30(39)36-19-23-8-10-26(33)11-9-23/h4-11,20-21,24,29,35H,12-19H2,1-3H3,(H,34,41)(H,36,39)(H,37,40)/t24-,29+/m1/s1
• InChIKey: HOAWOMHHKKWADF-GIGWZHCTSA-N
• XLogP: 4.28
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.61
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
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 (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-[3-[(4-iodophenyl)methylamino]-3-oxopropoxy]ethylamino]-1-oxopropan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide?

The IUPAC name of (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-[3-[(4-iodophenyl)methylamino]-3-oxopropoxy]ethylamino]-1-oxopropan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide (CID 59841710) is (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-[3-[(4-iodophenyl)methylamino]-3-oxopropoxy]ethylamino]-1-oxopropan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide.

What is the SMILES notation for (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-[3-[(4-iodophenyl)methylamino]-3-oxopropoxy]ethylamino]-1-oxopropan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide?

The canonical SMILES for (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-[3-[(4-iodophenyl)methylamino]-3-oxopropoxy]ethylamino]-1-oxopropan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide is CC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCOCCC(=O)NCc1ccc(I)cc1.

What is the InChIKey of (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-[3-[(4-iodophenyl)methylamino]-3-oxopropoxy]ethylamino]-1-oxopropan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide?

The InChIKey is HOAWOMHHKKWADF-GIGWZHCTSA-N. The full InChI is InChI=1S/C32H41IN4O5/c1-21(2)16-24(17-22(3)38)31(40)37-29(18-25-20-35-28-7-5-4-6-27(25)28)32(41)34-13-15-42-14-12-30(39)36-19-23-8-10-26(33)11-9-23/h4-11,20-21,24,29,35H,12-19H2,1-3H3,(H,34,41)(H,36,39)(H,37,40)/t24-,29+/m1/s1.

What are the key properties of (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-[3-[(4-iodophenyl)methylamino]-3-oxopropoxy]ethylamino]-1-oxopropan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide?

(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-[3-[(4-iodophenyl)methylamino]-3-oxopropoxy]ethylamino]-1-oxopropan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide has a molecular weight of 688.61 g/mol, XLogP of 4.28, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-[3-[(4-iodophenyl)methylamino]-3-oxopropoxy]ethylamino]-1-oxopropan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide is sourced from PubChem (CID 59841710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).