(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-iodophenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

C32H39IN4O3 — CID 10675800

About (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-iodophenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-iodophenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 10675800) has the molecular formula C32H39IN4O3 and a molecular weight of 654.59 g/mol. Its IUPAC name is (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-iodophenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-iodophenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• PubChem CID: 10675800
• Molecular Formula: C32H39IN4O3
• Molecular Weight: 654.59 g/mol
• Exact Mass: 654.21
• IUPAC Name: (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-iodophenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• SMILES: CNC(=O)[C@@H](Cc1ccc(I)cc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
• InChI: InChI=1S/C32H39IN4O3/c1-32(2,34)18-8-11-29(38)36(4)28(21-23-12-15-24-9-6-7-10-25(24)19-23)31(40)37(5)27(30(39)35-3)20-22-13-16-26(33)17-14-22/h6-17,19,27-28H,18,20-21,34H2,1-5H3,(H,35,39)/b11-8+/t27-,28-/m1/s1
• InChIKey: LDZXZPPOLPRETN-ODNGPVGPSA-N
• XLogP: 4.31
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.59
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-iodophenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The IUPAC name of (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-iodophenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (CID 10675800) is (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-iodophenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

What is the SMILES notation for (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-iodophenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The canonical SMILES for (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-iodophenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is CNC(=O)[C@@H](Cc1ccc(I)cc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N.

What is the InChIKey of (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-iodophenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The InChIKey is LDZXZPPOLPRETN-ODNGPVGPSA-N. The full InChI is InChI=1S/C32H39IN4O3/c1-32(2,34)18-8-11-29(38)36(4)28(21-23-12-15-24-9-6-7-10-25(24)19-23)31(40)37(5)27(30(39)35-3)20-22-13-16-26(33)17-14-22/h6-17,19,27-28H,18,20-21,34H2,1-5H3,(H,35,39)/b11-8+/t27-,28-/m1/s1.

What are the key properties of (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-iodophenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-iodophenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 654.59 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-iodophenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 10675800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).