(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide

C36H42ClN7O5S — CID 142442573

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide (PubChem CID 142442573) has the molecular formula C36H42ClN7O5S and a molecular weight of 720.30 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide
• PubChem CID: 142442573
• Molecular Formula: C36H42ClN7O5S
• Molecular Weight: 720.30 g/mol
• Exact Mass: 719.27
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide
• SMILES: CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@@H](Cc1ccccn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccccc21
• InChI: InChI=1S/C36H42ClN7O5S/c1-2-32(45)40-29(21-33-41-26-14-13-22(37)19-31(26)50-33)36(48)44-28(20-23-9-6-8-17-39-23)35(47)43-27(11-5-7-16-38)34(46)42-25-15-18-49-30-12-4-3-10-24(25)30/h3-4,6,8-10,12-14,17,19,25,27-29H,2,5,7,11,15-16,18,20-21,38H2,1H3,(H,40,45)(H,42,46)(H,43,47)(H,44,48)/t25-,27+,28+,29+/m1/s1
• InChIKey: SQGQEAVVTORWHB-ZIZDPRJYSA-N
• XLogP: 3.76
• TPSA: 177.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.30
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide (CID 142442573) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide is CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@@H](Cc1ccccn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccccc21.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide?

The InChIKey is SQGQEAVVTORWHB-ZIZDPRJYSA-N. The full InChI is InChI=1S/C36H42ClN7O5S/c1-2-32(45)40-29(21-33-41-26-14-13-22(37)19-31(26)50-33)36(48)44-28(20-23-9-6-8-17-39-23)35(47)43-27(11-5-7-16-38)34(46)42-25-15-18-49-30-12-4-3-10-24(25)30/h3-4,6,8-10,12-14,17,19,25,27-29H,2,5,7,11,15-16,18,20-21,38H2,1H3,(H,40,45)(H,42,46)(H,43,47)(H,44,48)/t25-,27+,28+,29+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide has a molecular weight of 720.30 g/mol, XLogP of 3.76, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide is sourced from PubChem (CID 142442573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).