2-[6-[2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]heptanoylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C40H51N9O7S2 — CID 123275008

About 2-[6-[2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]heptanoylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[6-[2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]heptanoylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 123275008) has the molecular formula C40H51N9O7S2 and a molecular weight of 834.04 g/mol. Its IUPAC name is 2-[6-[2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]heptanoylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]heptanoylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• PubChem CID: 123275008
• Molecular Formula: C40H51N9O7S2
• Molecular Weight: 834.04 g/mol
• Exact Mass: 833.34
• IUPAC Name: 2-[6-[2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]heptanoylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• SMILES: CCCCCC(NC(=O)C(CCCCN(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)Nc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1
• InChI: InChI=1S/C40H51N9O7S2/c1-4-5-7-14-29(34(50)43-26-16-17-28-33(20-26)58-38(46-28)37-47-32(23-57-37)39(53)54)44-35(51)30(15-10-11-18-49(2)3)45-36(52)31(19-27-21-41-24-42-27)48-40(55)56-22-25-12-8-6-9-13-25/h6,8-9,12-13,16-17,20-21,24,29-32H,4-5,7,10-11,14-15,18-19,22-23H2,1-3H3,(H,41,42)(H,43,50)(H,44,51)(H,45,52)(H,48,55)(H,53,54)
• InChIKey: NAOCLCVZIPLFRO-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 220.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.04
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]heptanoylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[6-[2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]heptanoylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 123275008) is 2-[6-[2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]heptanoylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[6-[2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]heptanoylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[6-[2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]heptanoylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CCCCCC(NC(=O)C(CCCCN(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)Nc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1.

What is the InChIKey of 2-[6-[2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]heptanoylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The InChIKey is NAOCLCVZIPLFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N9O7S2/c1-4-5-7-14-29(34(50)43-26-16-17-28-33(20-26)58-38(46-28)37-47-32(23-57-37)39(53)54)44-35(51)30(15-10-11-18-49(2)3)45-36(52)31(19-27-21-41-24-42-27)48-40(55)56-22-25-12-8-6-9-13-25/h6,8-9,12-13,16-17,20-21,24,29-32H,4-5,7,10-11,14-15,18-19,22-23H2,1-3H3,(H,41,42)(H,43,50)(H,44,51)(H,45,52)(H,48,55)(H,53,54).

What are the key properties of 2-[6-[2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]heptanoylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

2-[6-[2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]heptanoylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 834.04 g/mol, XLogP of 4.72, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]heptanoylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 123275008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).