(2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide

C26H28N4O5S — CID 10940553

About (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide

(2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide (PubChem CID 10940553) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide
• PubChem CID: 10940553
• Molecular Formula: C26H28N4O5S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.18
• IUPAC Name: (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide
• SMILES: NCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21
• InChI: InChI=1S/C26H28N4O5S/c27-12-13-28-26(33)21(16-18-9-10-19-5-1-2-6-20(19)15-18)29-24(31)17-30-22-7-3-4-8-23(22)36(34,35)14-11-25(30)32/h1-10,15,21H,11-14,16-17,27H2,(H,28,33)(H,29,31)/t21-/m1/s1
• InChIKey: KWLYEZAWCGUCIV-OAQYLSRUSA-N
• XLogP: 1.15
• TPSA: 138.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide?

The IUPAC name of (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide (CID 10940553) is (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide.

What is the SMILES notation for (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide?

The canonical SMILES for (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide is NCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21.

What is the InChIKey of (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide?

The InChIKey is KWLYEZAWCGUCIV-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28N4O5S/c27-12-13-28-26(33)21(16-18-9-10-19-5-1-2-6-20(19)15-18)29-24(31)17-30-22-7-3-4-8-23(22)36(34,35)14-11-25(30)32/h1-10,15,21H,11-14,16-17,27H2,(H,28,33)(H,29,31)/t21-/m1/s1.

What are the key properties of (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide?

(2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide has a molecular weight of 508.60 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide is sourced from PubChem (CID 10940553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).