N-[3-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-[[2-(cyclopropylamino)acetyl]amino]hexanamide

C32H45N5O5S2 — CID 69284609

IUPACN-[3-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-[[2-(cyclopropylamino)acetyl]amino]hexanamide
SMILESCCCCC(NC(=O)CNC1CC1)C(=O)NCCC(O)(Cc1ccccc1)N(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C32H45N5O5S2/c1-4-5-11-28(36-30(38)20-34-25-12-13-25)31(39)33-17-16-32(40,19-24-9-7-6-8-10-24)37(21-23(2)3)44(41,42)26-14-15-27-29(18-26)43-22-35-27/h6-10,14-15,18,22-23,25,28,34,40H,4-5,11-13,16-17,19-21H2,1-3H3,(H,33,39)(H,36,38)
InChIKeyNLMNZFJINSRKLZ-UHFFFAOYSA-N
MW643.88 g/mol
LogP3.81
Rot. Bonds18

About N-[3-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-[[2-(cyclopropylamino)acetyl]amino]hexanamide

N-[3-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-[[2-(cyclopropylamino)acetyl]amino]hexanamide (PubChem CID 69284609) has the molecular formula C32H45N5O5S2 and a molecular weight of 643.88 g/mol. Its IUPAC name is N-[3-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-[[2-(cyclopropylamino)acetyl]amino]hexanamide.

Molecular Properties

Compound NameN-[3-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-[[2-(cyclopropylamino)acetyl]amino]hexanamide
PubChem CID69284609
Molecular FormulaC32H45N5O5S2
Molecular Weight643.88 g/mol
Exact Mass643.29
IUPAC NameN-[3-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-[[2-(cyclopropylamino)acetyl]amino]hexanamide
SMILESCCCCC(NC(=O)CNC1CC1)C(=O)NCCC(O)(Cc1ccccc1)N(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C32H45N5O5S2/c1-4-5-11-28(36-30(38)20-34-25-12-13-25)31(39)33-17-16-32(40,19-24-9-7-6-8-10-24)37(21-23(2)3)44(41,42)26-14-15-27-29(18-26)43-22-35-27/h6-10,14-15,18,22-23,25,28,34,40H,4-5,11-13,16-17,19-21H2,1-3H3,(H,33,39)(H,36,38)
InChIKeyNLMNZFJINSRKLZ-UHFFFAOYSA-N
XLogP3.81
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.88
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[6-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-6-oxohexan-2-yl]pyrrolidine-1-carboxamide
CID 69463902
(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
(2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-phenacylsulfonylpropanamide
CID 57235138
2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide
CID 70318787
N-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide
CID 91514443
N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide
CID 91345431
[(2S)-5-oxohexan-2-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 145483803
1-N'-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide
CID 24878978
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
N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 91332372
(2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide
CID 57237416
benzyl N-[4-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamate
CID 69264313

Frequently Asked Questions

What is the IUPAC name of N-[3-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-[[2-(cyclopropylamino)acetyl]amino]hexanamide?
The IUPAC name of N-[3-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-[[2-(cyclopropylamino)acetyl]amino]hexanamide (CID 69284609) is N-[3-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-[[2-(cyclopropylamino)acetyl]amino]hexanamide.
What is the SMILES notation for N-[3-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-[[2-(cyclopropylamino)acetyl]amino]hexanamide?
The canonical SMILES for N-[3-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-[[2-(cyclopropylamino)acetyl]amino]hexanamide is CCCCC(NC(=O)CNC1CC1)C(=O)NCCC(O)(Cc1ccccc1)N(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1.
What is the InChIKey of N-[3-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-[[2-(cyclopropylamino)acetyl]amino]hexanamide?
The InChIKey is NLMNZFJINSRKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O5S2/c1-4-5-11-28(36-30(38)20-34-25-12-13-25)31(39)33-17-16-32(40,19-24-9-7-6-8-10-24)37(21-23(2)3)44(41,42)26-14-15-27-29(18-26)43-22-35-27/h6-10,14-15,18,22-23,25,28,34,40H,4-5,11-13,16-17,19-21H2,1-3H3,(H,33,39)(H,36,38).
What are the key properties of N-[3-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-[[2-(cyclopropylamino)acetyl]amino]hexanamide?
N-[3-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-[[2-(cyclopropylamino)acetyl]amino]hexanamide has a molecular weight of 643.88 g/mol, XLogP of 3.81, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-[[2-(cyclopropylamino)acetyl]amino]hexanamide is sourced from PubChem (CID 69284609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).