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

C33H42N4O4 — CID 59057145

About (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-methoxyphenyl)-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-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 59057145) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-methoxyphenyl)-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-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• PubChem CID: 59057145
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-methoxyphenyl)-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(OC)cc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
• InChI: InChI=1S/C33H42N4O4/c1-33(2,34)19-9-12-30(38)36(4)29(22-24-13-16-25-10-7-8-11-26(25)20-24)32(40)37(5)28(31(39)35-3)21-23-14-17-27(41-6)18-15-23/h7-18,20,28-29H,19,21-22,34H2,1-6H3,(H,35,39)/b12-9+/t28-,29-/m1/s1
• InChIKey: FYHLMSODRCQZNH-ZXYWHPKUSA-N
• XLogP: 3.72
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxyphenyl)-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-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (CID 59057145) is (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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(OC)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-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The InChIKey is FYHLMSODRCQZNH-ZXYWHPKUSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-33(2,34)19-9-12-30(38)36(4)29(22-24-13-16-25-10-7-8-11-26(25)20-24)32(40)37(5)28(31(39)35-3)21-23-14-17-27(41-6)18-15-23/h7-18,20,28-29H,19,21-22,34H2,1-6H3,(H,35,39)/b12-9+/t28-,29-/m1/s1.

What are the key properties of (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-methoxyphenyl)-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-methoxyphenyl)-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 558.72 g/mol, XLogP of 3.72, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-methoxyphenyl)-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 59057145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).