2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid

C38H42ClN9O6 — CID 87218623

IUPAC2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid
SMILESCCCCc1nc(Cl)c(C(=O)NCCCCC(NC(=O)C(Cc2ccccc2)C(=O)NO)C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C38H42ClN9O6/c1-2-3-16-31-42-33(39)32(48(31)23-25-17-19-26(20-18-25)27-13-7-8-14-28(27)34-43-46-47-44-34)37(51)40-21-10-9-15-30(38(52)53)41-35(49)29(36(50)45-54)22-24-11-5-4-6-12-24/h4-8,11-14,17-20,29-30,54H,2-3,9-10,15-16,21-23H2,1H3,(H,40,51)(H,41,49)(H,45,50)(H,52,53)(H,43,44,46,47)
InChIKeyACAHYBCFMHCGGQ-UHFFFAOYSA-N
MW756.26 g/mol
LogP4.61
Rot. Bonds19

About 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid

2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid (PubChem CID 87218623) has the molecular formula C38H42ClN9O6 and a molecular weight of 756.26 g/mol. Its IUPAC name is 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid
PubChem CID87218623
Molecular FormulaC38H42ClN9O6
Molecular Weight756.26 g/mol
Exact Mass755.29
IUPAC Name2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid
SMILESCCCCc1nc(Cl)c(C(=O)NCCCCC(NC(=O)C(Cc2ccccc2)C(=O)NO)C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C38H42ClN9O6/c1-2-3-16-31-42-33(39)32(48(31)23-25-17-19-26(20-18-25)27-13-7-8-14-28(27)34-43-46-47-44-34)37(51)40-21-10-9-15-30(38(52)53)41-35(49)29(36(50)45-54)22-24-11-5-4-6-12-24/h4-8,11-14,17-20,29-30,54H,2-3,9-10,15-16,21-23H2,1H3,(H,40,51)(H,41,49)(H,45,50)(H,52,53)(H,43,44,46,47)
InChIKeyACAHYBCFMHCGGQ-UHFFFAOYSA-N
XLogP4.61
TPSA217.11 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.26
LogP ≤ 54.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-4-[[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanoic acid
CID 87218551
2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid
CID 68642037
4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate
CID 142757068
2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-3-[4-(nitrooxymethyl)phenyl]propanoic acid
CID 68642033
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
(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
4-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid
CID 151763355
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate
CID 46851586
2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 15355268
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961

Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid?
The IUPAC name of 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid (CID 87218623) is 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid?
The canonical SMILES for 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid is CCCCc1nc(Cl)c(C(=O)NCCCCC(NC(=O)C(Cc2ccccc2)C(=O)NO)C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid?
The InChIKey is ACAHYBCFMHCGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClN9O6/c1-2-3-16-31-42-33(39)32(48(31)23-25-17-19-26(20-18-25)27-13-7-8-14-28(27)34-43-46-47-44-34)37(51)40-21-10-9-15-30(38(52)53)41-35(49)29(36(50)45-54)22-24-11-5-4-6-12-24/h4-8,11-14,17-20,29-30,54H,2-3,9-10,15-16,21-23H2,1H3,(H,40,51)(H,41,49)(H,45,50)(H,52,53)(H,43,44,46,47).
What are the key properties of 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid?
2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid has a molecular weight of 756.26 g/mol, XLogP of 4.61, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 87218623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).