methyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate

C27H35N5O3 — CID 163777662

IUPACmethyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate
SMILESCCCCC1(N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(CC(C)C)C(=O)OC)CO1
InChIInChI=1S/C27H35N5O3/c1-5-6-15-27(18-35-27)32(24(16-19(2)3)26(33)34-4)17-20-11-13-21(14-12-20)22-9-7-8-10-23(22)25-28-30-31-29-25/h7-14,19,24H,5-6,15-18H2,1-4H3,(H,28,29,30,31)
InChIKeyMLWKAIRXORHVCQ-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.84
Rot. Bonds12

About methyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate

methyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate (PubChem CID 163777662) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is methyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate
PubChem CID163777662
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Namemethyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate
SMILESCCCCC1(N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(CC(C)C)C(=O)OC)CO1
InChIInChI=1S/C27H35N5O3/c1-5-6-15-27(18-35-27)32(24(16-19(2)3)26(33)34-4)17-20-11-13-21(14-12-20)22-9-7-8-10-23(22)25-28-30-31-29-25/h7-14,19,24H,5-6,15-18H2,1-4H3,(H,28,29,30,31)
InChIKeyMLWKAIRXORHVCQ-UHFFFAOYSA-N
XLogP4.84
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 175004099
(2S)-2-[1-hydroxypentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoic acid
CID 141227242
butyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate
CID 91574932
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87259889
methyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 25224450
ethyl 2-[[(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoyl]amino]acetate
CID 57414580
3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;hydrobromide
CID 175023269
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
CID 66677523
calcium;hydride;3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 173007506
disodium bis((2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate)
CID 158933885
magnesium bis((2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate)
CID 66676718
1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68516464

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate (CID 163777662) is methyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate is CCCCC1(N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(CC(C)C)C(=O)OC)CO1.
What is the InChIKey of methyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate?
The InChIKey is MLWKAIRXORHVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-5-6-15-27(18-35-27)32(24(16-19(2)3)26(33)34-4)17-20-11-13-21(14-12-20)22-9-7-8-10-23(22)25-28-30-31-29-25/h7-14,19,24H,5-6,15-18H2,1-4H3,(H,28,29,30,31).
What are the key properties of methyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate?
methyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate has a molecular weight of 477.61 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate is sourced from PubChem (CID 163777662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).