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

C32H41N5O3 — CID 10816342

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

(E)-5-amino-N-[(2R)-1-[2-[2-[(2-aminoacetyl)amino]phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 10816342) has the molecular formula C32H41N5O3 and a molecular weight of 543.71 g/mol. Its IUPAC name is (E)-5-amino-N-[(2R)-1-[2-[2-[(2-aminoacetyl)amino]phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: (E)-5-amino-N-[(2R)-1-[2-[2-[(2-aminoacetyl)amino]phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• PubChem CID: 10816342
• Molecular Formula: C32H41N5O3
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.32
• IUPAC Name: (E)-5-amino-N-[(2R)-1-[2-[2-[(2-aminoacetyl)amino]phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• SMILES: CN(CCc1ccccc1NC(=O)CN)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
• InChI: InChI=1S/C32H41N5O3/c1-32(2,34)18-9-14-30(39)37(4)28(21-23-15-16-24-10-5-6-12-26(24)20-23)31(40)36(3)19-17-25-11-7-8-13-27(25)35-29(38)22-33/h5-16,20,28H,17-19,21-22,33-34H2,1-4H3,(H,35,38)/b14-9+/t28-/m1/s1
• InChIKey: ITQNUYSUYRVNQP-LZZUIANGSA-N
• XLogP: 3.49
• TPSA: 121.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
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-[2-[2-[(2-aminoacetyl)amino]phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The IUPAC name of (E)-5-amino-N-[(2R)-1-[2-[2-[(2-aminoacetyl)amino]phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (CID 10816342) is (E)-5-amino-N-[(2R)-1-[2-[2-[(2-aminoacetyl)amino]phenyl]ethyl-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-[2-[2-[(2-aminoacetyl)amino]phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The canonical SMILES for (E)-5-amino-N-[(2R)-1-[2-[2-[(2-aminoacetyl)amino]phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is CN(CCc1ccccc1NC(=O)CN)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-[2-[2-[(2-aminoacetyl)amino]phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The InChIKey is ITQNUYSUYRVNQP-LZZUIANGSA-N. The full InChI is InChI=1S/C32H41N5O3/c1-32(2,34)18-9-14-30(39)37(4)28(21-23-15-16-24-10-5-6-12-26(24)20-23)31(40)36(3)19-17-25-11-7-8-13-27(25)35-29(38)22-33/h5-16,20,28H,17-19,21-22,33-34H2,1-4H3,(H,35,38)/b14-9+/t28-/m1/s1.

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

(E)-5-amino-N-[(2R)-1-[2-[2-[(2-aminoacetyl)amino]phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 543.71 g/mol, XLogP of 3.49, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-N-[(2R)-1-[2-[2-[(2-aminoacetyl)amino]phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 10816342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).