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

C34H45ClN6O4S — CID 142442715

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

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-(dimethylamino)hexanamide (PubChem CID 142442715) has the molecular formula C34H45ClN6O4S and a molecular weight of 669.29 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-(dimethylamino)hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-(dimethylamino)hexanamide
• PubChem CID: 142442715
• Molecular Formula: C34H45ClN6O4S
• Molecular Weight: 669.29 g/mol
• Exact Mass: 668.29
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-(dimethylamino)hexanamide
• SMILES: CN(C)CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1nc2ccc(Cl)cc2s1)C1CCCC1)C(=O)N[C@@H]1CCOc2ccccc21
• InChI: InChI=1S/C34H45ClN6O4S/c1-41(2)17-8-7-12-27(33(43)38-25-16-18-45-28-13-6-5-11-23(25)28)39-34(44)31(21-9-3-4-10-21)40-32(42)24(36)20-30-37-26-15-14-22(35)19-29(26)46-30/h5-6,11,13-15,19,21,24-25,27,31H,3-4,7-10,12,16-18,20,36H2,1-2H3,(H,38,43)(H,39,44)(H,40,42)/t24-,25+,27-,31-/m0/s1
• InChIKey: WLHUZRCLGPCSMG-UUKVNIOTSA-N
• XLogP: 4.35
• TPSA: 138.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.29
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-(dimethylamino)hexanamide (CID 142442715) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-(dimethylamino)hexanamide.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-(dimethylamino)hexanamide is CN(C)CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1nc2ccc(Cl)cc2s1)C1CCCC1)C(=O)N[C@@H]1CCOc2ccccc21.

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

The InChIKey is WLHUZRCLGPCSMG-UUKVNIOTSA-N. The full InChI is InChI=1S/C34H45ClN6O4S/c1-41(2)17-8-7-12-27(33(43)38-25-16-18-45-28-13-6-5-11-23(25)28)39-34(44)31(21-9-3-4-10-21)40-32(42)24(36)20-30-37-26-15-14-22(35)19-29(26)46-30/h5-6,11,13-15,19,21,24-25,27,31H,3-4,7-10,12,16-18,20,36H2,1-2H3,(H,38,43)(H,39,44)(H,40,42)/t24-,25+,27-,31-/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-(dimethylamino)hexanamide has a molecular weight of 669.29 g/mol, XLogP of 4.35, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-(dimethylamino)hexanamide is sourced from PubChem (CID 142442715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).