(2S)-2-[[2-butyl-5-chloro-3-[[4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]acetyl]sulfamoyl]phenyl]methyl]imidazol-4-yl]methylamino]-4-methylpentanoic acid

C30H45ClN6O8S — CID 66563091

IUPAC(2S)-2-[[2-butyl-5-chloro-3-[[4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]acetyl]sulfamoyl]phenyl]methyl]imidazol-4-yl]methylamino]-4-methylpentanoic acid
SMILESCCCCc1nc(Cl)c(CN[C@@H](CC(C)C)C(=O)O)n1Cc1ccc(S(=O)(=O)NC(=O)CNC(=O)C(CC(C)C)C(=O)NO)cc1
InChIInChI=1S/C30H45ClN6O8S/c1-6-7-8-25-34-27(31)24(15-32-23(30(41)42)14-19(4)5)37(25)17-20-9-11-21(12-10-20)46(44,45)36-26(38)16-33-28(39)22(13-18(2)3)29(40)35-43/h9-12,18-19,22-23,32,43H,6-8,13-17H2,1-5H3,(H,33,39)(H,35,40)(H,36,38)(H,41,42)/t22?,23-/m0/s1
InChIKeyULJNQOLCFRMBJN-WCSIJFPASA-N
MW685.24 g/mol
LogP2.61
Rot. Bonds19

About (2S)-2-[[2-butyl-5-chloro-3-[[4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]acetyl]sulfamoyl]phenyl]methyl]imidazol-4-yl]methylamino]-4-methylpentanoic acid

(2S)-2-[[2-butyl-5-chloro-3-[[4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]acetyl]sulfamoyl]phenyl]methyl]imidazol-4-yl]methylamino]-4-methylpentanoic acid (PubChem CID 66563091) has the molecular formula C30H45ClN6O8S and a molecular weight of 685.24 g/mol. Its IUPAC name is (2S)-2-[[2-butyl-5-chloro-3-[[4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]acetyl]sulfamoyl]phenyl]methyl]imidazol-4-yl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-butyl-5-chloro-3-[[4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]acetyl]sulfamoyl]phenyl]methyl]imidazol-4-yl]methylamino]-4-methylpentanoic acid
PubChem CID66563091
Molecular FormulaC30H45ClN6O8S
Molecular Weight685.24 g/mol
Exact Mass684.27
IUPAC Name(2S)-2-[[2-butyl-5-chloro-3-[[4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]acetyl]sulfamoyl]phenyl]methyl]imidazol-4-yl]methylamino]-4-methylpentanoic acid
SMILESCCCCc1nc(Cl)c(CN[C@@H](CC(C)C)C(=O)O)n1Cc1ccc(S(=O)(=O)NC(=O)CNC(=O)C(CC(C)C)C(=O)NO)cc1
InChIInChI=1S/C30H45ClN6O8S/c1-6-7-8-25-34-27(31)24(15-32-23(30(41)42)14-19(4)5)37(25)17-20-9-11-21(12-10-20)46(44,45)36-26(38)16-33-28(39)22(13-18(2)3)29(40)35-43/h9-12,18-19,22-23,32,43H,6-8,13-17H2,1-5H3,(H,33,39)(H,35,40)(H,36,38)(H,41,42)/t22?,23-/m0/s1
InChIKeyULJNQOLCFRMBJN-WCSIJFPASA-N
XLogP2.61
TPSA208.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.24
LogP ≤ 52.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[4-[[2-butyl-4-chloro-5-(3-phenylpropylcarbamoyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
CID 87246352
N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide
CID 87246387
4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 75951837
2-[4-[[2-butyl-4-chloro-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 155533580
(2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-phenyl-N-(2H-tetrazol-5-yl)propanamide
CID 54426384
methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate
CID 54410468
2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 67858633
methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 87218783
(2S)-2-acetamido-5-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-5-oxopentanoic acid
CID 67820136
2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid
CID 54133704
N-(benzenesulfonyl)-4-[(2-butylbenzimidazol-1-yl)methyl]benzamide
CID 19806374
N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide
CID 68720192

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-butyl-5-chloro-3-[[4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]acetyl]sulfamoyl]phenyl]methyl]imidazol-4-yl]methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-butyl-5-chloro-3-[[4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]acetyl]sulfamoyl]phenyl]methyl]imidazol-4-yl]methylamino]-4-methylpentanoic acid (CID 66563091) is (2S)-2-[[2-butyl-5-chloro-3-[[4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]acetyl]sulfamoyl]phenyl]methyl]imidazol-4-yl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-butyl-5-chloro-3-[[4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]acetyl]sulfamoyl]phenyl]methyl]imidazol-4-yl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-butyl-5-chloro-3-[[4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]acetyl]sulfamoyl]phenyl]methyl]imidazol-4-yl]methylamino]-4-methylpentanoic acid is CCCCc1nc(Cl)c(CN[C@@H](CC(C)C)C(=O)O)n1Cc1ccc(S(=O)(=O)NC(=O)CNC(=O)C(CC(C)C)C(=O)NO)cc1.
What is the InChIKey of (2S)-2-[[2-butyl-5-chloro-3-[[4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]acetyl]sulfamoyl]phenyl]methyl]imidazol-4-yl]methylamino]-4-methylpentanoic acid?
The InChIKey is ULJNQOLCFRMBJN-WCSIJFPASA-N. The full InChI is InChI=1S/C30H45ClN6O8S/c1-6-7-8-25-34-27(31)24(15-32-23(30(41)42)14-19(4)5)37(25)17-20-9-11-21(12-10-20)46(44,45)36-26(38)16-33-28(39)22(13-18(2)3)29(40)35-43/h9-12,18-19,22-23,32,43H,6-8,13-17H2,1-5H3,(H,33,39)(H,35,40)(H,36,38)(H,41,42)/t22?,23-/m0/s1.
What are the key properties of (2S)-2-[[2-butyl-5-chloro-3-[[4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]acetyl]sulfamoyl]phenyl]methyl]imidazol-4-yl]methylamino]-4-methylpentanoic acid?
(2S)-2-[[2-butyl-5-chloro-3-[[4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]acetyl]sulfamoyl]phenyl]methyl]imidazol-4-yl]methylamino]-4-methylpentanoic acid has a molecular weight of 685.24 g/mol, XLogP of 2.61, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-butyl-5-chloro-3-[[4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]acetyl]sulfamoyl]phenyl]methyl]imidazol-4-yl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66563091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).