N-[(2R)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide

C32H47N5O6S2 — CID 57310449

IUPACN-[(2R)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
SMILESCC[C@H](C)CC(=O)N(NC(=O)CNCCOC)C(Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C32H47N5O6S2/c1-6-24(4)16-32(40)37(35-31(39)19-33-14-15-43-5)28(17-25-10-8-7-9-11-25)29(38)21-36(20-23(2)3)45(41,42)26-12-13-27-30(18-26)44-22-34-27/h7-13,18,22-24,28-29,33,38H,6,14-17,19-21H2,1-5H3,(H,35,39)/t24-,28?,29+/m0/s1
InChIKeyQWTUWGQPLRDCGZ-QLMXRQDHSA-N
MW661.89 g/mol
LogP3.45
Rot. Bonds18

About N-[(2R)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide

N-[(2R)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 57310449) has the molecular formula C32H47N5O6S2 and a molecular weight of 661.89 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID57310449
Molecular FormulaC32H47N5O6S2
Molecular Weight661.89 g/mol
Exact Mass661.30
IUPAC NameN-[(2R)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
SMILESCC[C@H](C)CC(=O)N(NC(=O)CNCCOC)C(Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C32H47N5O6S2/c1-6-24(4)16-32(40)37(35-31(39)19-33-14-15-43-5)28(17-25-10-8-7-9-11-25)29(38)21-36(20-23(2)3)45(41,42)26-12-13-27-30(18-26)44-22-34-27/h7-13,18,22-24,28-29,33,38H,6,14-17,19-21H2,1-5H3,(H,35,39)/t24-,28?,29+/m0/s1
InChIKeyQWTUWGQPLRDCGZ-QLMXRQDHSA-N
XLogP3.45
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.89
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2R)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R,3S)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 21335207
N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 91332372
N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[[2-(2-methoxyethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide
CID 69263425
N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-[(2-pyrrolidin-1-ylacetyl)amino]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 57303458
N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 21335250
N-[(2R,3S)-3-[[[2-(benzylamino)acetyl]amino]-(3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
CID 21335221
(2S)-3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxypropanamide
CID 175980668
N-[(2R,3S)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide
CID 18662671
2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide
CID 70318787
N-[(2R)-3-[[[2-(benzylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 57085303
N-[(2R)-3-[3,3-dimethylbutanoyl-[[2-(methylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-2,2-difluoro-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
CID 57283150
(2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-phenacylsulfonylpropanamide
CID 57235138

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[(2R)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide (CID 57310449) is N-[(2R)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[(2R)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide is CC[C@H](C)CC(=O)N(NC(=O)CNCCOC)C(Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1.
What is the InChIKey of N-[(2R)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is QWTUWGQPLRDCGZ-QLMXRQDHSA-N. The full InChI is InChI=1S/C32H47N5O6S2/c1-6-24(4)16-32(40)37(35-31(39)19-33-14-15-43-5)28(17-25-10-8-7-9-11-25)29(38)21-36(20-23(2)3)45(41,42)26-12-13-27-30(18-26)44-22-34-27/h7-13,18,22-24,28-29,33,38H,6,14-17,19-21H2,1-5H3,(H,35,39)/t24-,28?,29+/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?
N-[(2R)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 661.89 g/mol, XLogP of 3.45, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 57310449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).