N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide

C28H33N5O3S — CID 66784676

About N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide

N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 66784676) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
• PubChem CID: 66784676
• Molecular Formula: C28H33N5O3S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.23
• IUPAC Name: N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
• SMILES: CC(=O)N[C@@H](Cc1csc2ccccc12)N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
• InChI: InChI=1S/C28H33N5O3S/c1-17(34)31-25(14-19-16-37-24-12-8-6-10-21(19)24)33(4)26(35)23(32-27(36)28(2,3)29)13-18-15-30-22-11-7-5-9-20(18)22/h5-12,15-16,23,25,30H,13-14,29H2,1-4H3,(H,31,34)(H,32,36)/t23-,25-/m1/s1
• InChIKey: HRMHGCZZGIGXDQ-ILBGXUMGSA-N
• XLogP: 3.31
• TPSA: 120.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?

The IUPAC name of N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (CID 66784676) is N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide.

What is the SMILES notation for N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?

The canonical SMILES for N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is CC(=O)N[C@@H](Cc1csc2ccccc12)N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N.

What is the InChIKey of N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?

The InChIKey is HRMHGCZZGIGXDQ-ILBGXUMGSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-17(34)31-25(14-19-16-37-24-12-8-6-10-21(19)24)33(4)26(35)23(32-27(36)28(2,3)29)13-18-15-30-22-11-7-5-9-20(18)22/h5-12,15-16,23,25,30H,13-14,29H2,1-4H3,(H,31,34)(H,32,36)/t23-,25-/m1/s1.

What are the key properties of N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?

N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 519.67 g/mol, XLogP of 3.31, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 66784676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).