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

C41H54N10O7S2 — CID 123150384

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

2-[6-[[6-acetamido-2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 123150384) has the molecular formula C41H54N10O7S2 and a molecular weight of 863.08 g/mol. Its IUPAC name is 2-[6-[[6-acetamido-2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[[6-acetamido-2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• PubChem CID: 123150384
• Molecular Formula: C41H54N10O7S2
• Molecular Weight: 863.08 g/mol
• Exact Mass: 862.36
• IUPAC Name: 2-[6-[[6-acetamido-2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• SMILES: CC(=O)NCCCCC(NCC(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/C41H54N10O7S2/c1-26(52)43-17-9-7-14-32(36(53)46-28-15-16-31-35(20-28)60-39(48-31)38-49-34(24-59-38)40(55)56)44-22-29(13-8-10-18-51(2)3)47-37(54)33(19-30-21-42-25-45-30)50-41(57)58-23-27-11-5-4-6-12-27/h4-6,11-12,15-16,20-21,25,29,32-34,44H,7-10,13-14,17-19,22-24H2,1-3H3,(H,42,45)(H,43,52)(H,46,53)(H,47,54)(H,50,57)(H,55,56)
• InChIKey: COPITJQFAMXBSX-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 232.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.08
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-[[6-acetamido-2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 123150384) is 2-[6-[[6-acetamido-2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[6-[[6-acetamido-2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CC(=O)NCCCCC(NCC(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-[[6-acetamido-2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The InChIKey is COPITJQFAMXBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N10O7S2/c1-26(52)43-17-9-7-14-32(36(53)46-28-15-16-31-35(20-28)60-39(48-31)38-49-34(24-59-38)40(55)56)44-22-29(13-8-10-18-51(2)3)47-37(54)33(19-30-21-42-25-45-30)50-41(57)58-23-27-11-5-4-6-12-27/h4-6,11-12,15-16,20-21,25,29,32-34,44H,7-10,13-14,17-19,22-24H2,1-3H3,(H,42,45)(H,43,52)(H,46,53)(H,47,54)(H,50,57)(H,55,56).

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

2-[6-[[6-acetamido-2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 863.08 g/mol, XLogP of 3.92, 24 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[6-acetamido-2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 123150384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).