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

C35H45N5O2S — CID 59057094

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

(E)-5-amino-N-[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 59057094) has the molecular formula C35H45N5O2S and a molecular weight of 599.85 g/mol. Its IUPAC name is (E)-5-amino-N-[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-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)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• PubChem CID: 59057094
• Molecular Formula: C35H45N5O2S
• Molecular Weight: 599.85 g/mol
• Exact Mass: 599.33
• IUPAC Name: (E)-5-amino-N-[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• SMILES: CN(C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N)[C@@H](CNC(=S)NC1CC1)Cc1ccccc1
• InChI: InChI=1S/C35H45N5O2S/c1-35(2,36)20-10-15-32(41)40(4)31(23-26-16-17-27-13-8-9-14-28(27)21-26)33(42)39(3)30(22-25-11-6-5-7-12-25)24-37-34(43)38-29-18-19-29/h5-17,21,29-31H,18-20,22-24,36H2,1-4H3,(H2,37,38,43)/b15-10+/t30-,31-/m1/s1
• InChIKey: AYHLYGVSDHVHRY-BFYFNOAVSA-N
• XLogP: 4.59
• TPSA: 90.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.85
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N-[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-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)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (CID 59057094) is (E)-5-amino-N-[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-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)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-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)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is CN(C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N)[C@@H](CNC(=S)NC1CC1)Cc1ccccc1.

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

The InChIKey is AYHLYGVSDHVHRY-BFYFNOAVSA-N. The full InChI is InChI=1S/C35H45N5O2S/c1-35(2,36)20-10-15-32(41)40(4)31(23-26-16-17-27-13-8-9-14-28(27)21-26)33(42)39(3)30(22-25-11-6-5-7-12-25)24-37-34(43)38-29-18-19-29/h5-17,21,29-31H,18-20,22-24,36H2,1-4H3,(H2,37,38,43)/b15-10+/t30-,31-/m1/s1.

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

(E)-5-amino-N-[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 599.85 g/mol, XLogP of 4.59, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-N-[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 59057094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).