methyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate

C31H41N7O6 — CID 25224450

IUPACmethyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
SMILESCCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)C(CC(=O)OC)NC(=O)C(CC(C)C)C(=O)NO
InChIInChI=1S/C31H41N7O6/c1-5-6-9-16-38(31(42)26(18-27(39)44-4)32-29(40)25(17-20(2)3)30(41)35-43)19-21-12-14-22(15-13-21)23-10-7-8-11-24(23)28-33-36-37-34-28/h7-8,10-15,20,25-26,43H,5-6,9,16-19H2,1-4H3,(H,32,40)(H,35,41)(H,33,34,36,37)
InChIKeyWKXVPTPJFRVWFB-UHFFFAOYSA-N
MW607.71 g/mol
LogP3.27
Rot. Bonds16

About methyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate

methyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate (PubChem CID 25224450) has the molecular formula C31H41N7O6 and a molecular weight of 607.71 g/mol. Its IUPAC name is methyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
PubChem CID25224450
Molecular FormulaC31H41N7O6
Molecular Weight607.71 g/mol
Exact Mass607.31
IUPAC Namemethyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
SMILESCCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)C(CC(=O)OC)NC(=O)C(CC(C)C)C(=O)NO
InChIInChI=1S/C31H41N7O6/c1-5-6-9-16-38(31(42)26(18-27(39)44-4)32-29(40)25(17-20(2)3)30(41)35-43)19-21-12-14-22(15-13-21)23-10-7-8-11-24(23)28-33-36-37-34-28/h7-8,10-15,20,25-26,43H,5-6,9,16-19H2,1-4H3,(H,32,40)(H,35,41)(H,33,34,36,37)
InChIKeyWKXVPTPJFRVWFB-UHFFFAOYSA-N
XLogP3.27
TPSA179.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.71
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

(2S)-N-hydroxy-2-(2-methylpropyl)-N'-[(2S)-1-oxo-1-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-phenylpropan-2-yl]propanediamide
CID 91142064
3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid
CID 68520279
N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
CID 87165909
1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68516464
butyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate
CID 91574932
1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68519469
methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate
CID 139633021
1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517977
N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
CID 91257594
methyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate
CID 163777662
1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517868
2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
CID 139644289

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate?
The IUPAC name of methyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate (CID 25224450) is methyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate.
What is the SMILES notation for methyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate?
The canonical SMILES for methyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate is CCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)C(CC(=O)OC)NC(=O)C(CC(C)C)C(=O)NO.
What is the InChIKey of methyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate?
The InChIKey is WKXVPTPJFRVWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O6/c1-5-6-9-16-38(31(42)26(18-27(39)44-4)32-29(40)25(17-20(2)3)30(41)35-43)19-21-12-14-22(15-13-21)23-10-7-8-11-24(23)28-33-36-37-34-28/h7-8,10-15,20,25-26,43H,5-6,9,16-19H2,1-4H3,(H,32,40)(H,35,41)(H,33,34,36,37).
What are the key properties of methyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate?
methyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate has a molecular weight of 607.71 g/mol, XLogP of 3.27, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate is sourced from PubChem (CID 25224450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).