[(1R)-1-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-2-(3-methylideneinden-1-yl)ethyl] 2,2,2-trifluoroacetate

C29H28F3N3O4S — CID 163926997

About [(1R)-1-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-2-(3-methylideneinden-1-yl)ethyl] 2,2,2-trifluoroacetate

[(1R)-1-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-2-(3-methylideneinden-1-yl)ethyl] 2,2,2-trifluoroacetate (PubChem CID 163926997) has the molecular formula C29H28F3N3O4S and a molecular weight of 571.62 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-2-(3-methylideneinden-1-yl)ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-2-(3-methylideneinden-1-yl)ethyl] 2,2,2-trifluoroacetate
• PubChem CID: 163926997
• Molecular Formula: C29H28F3N3O4S
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.18
• IUPAC Name: [(1R)-1-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-2-(3-methylideneinden-1-yl)ethyl] 2,2,2-trifluoroacetate
• SMILES: C=C1C=C(C[C@H](NC(=O)[C@@H](Cc2csc3ccccc23)NC(=O)C(C)(C)N)OC(=O)C(F)(F)F)c2ccccc21
• InChI: InChI=1S/C29H28F3N3O4S/c1-16-12-17(20-9-5-4-8-19(16)20)14-24(39-27(38)29(30,31)32)35-25(36)22(34-26(37)28(2,3)33)13-18-15-40-23-11-7-6-10-21(18)23/h4-12,15,22,24H,1,13-14,33H2,2-3H3,(H,34,37)(H,35,36)/t22-,24-/m1/s1
• InChIKey: RFJBAOUVEKBDFU-ISKFKSNPSA-N
• XLogP: 4.71
• TPSA: 110.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-2-(3-methylideneinden-1-yl)ethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1R)-1-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-2-(3-methylideneinden-1-yl)ethyl] 2,2,2-trifluoroacetate (CID 163926997) is [(1R)-1-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-2-(3-methylideneinden-1-yl)ethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1R)-1-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-2-(3-methylideneinden-1-yl)ethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1R)-1-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-2-(3-methylideneinden-1-yl)ethyl] 2,2,2-trifluoroacetate is C=C1C=C(C[C@H](NC(=O)[C@@H](Cc2csc3ccccc23)NC(=O)C(C)(C)N)OC(=O)C(F)(F)F)c2ccccc21.

What is the InChIKey of [(1R)-1-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-2-(3-methylideneinden-1-yl)ethyl] 2,2,2-trifluoroacetate?

The InChIKey is RFJBAOUVEKBDFU-ISKFKSNPSA-N. The full InChI is InChI=1S/C29H28F3N3O4S/c1-16-12-17(20-9-5-4-8-19(16)20)14-24(39-27(38)29(30,31)32)35-25(36)22(34-26(37)28(2,3)33)13-18-15-40-23-11-7-6-10-21(18)23/h4-12,15,22,24H,1,13-14,33H2,2-3H3,(H,34,37)(H,35,36)/t22-,24-/m1/s1.

What are the key properties of [(1R)-1-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-2-(3-methylideneinden-1-yl)ethyl] 2,2,2-trifluoroacetate?

[(1R)-1-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-2-(3-methylideneinden-1-yl)ethyl] 2,2,2-trifluoroacetate has a molecular weight of 571.62 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-2-(3-methylideneinden-1-yl)ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 163926997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).