methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate

C25H31N5O3 — CID 11561462

IUPACmethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C25H31N5O3/c1-5-6-11-22(31)30(23(17(2)3)25(32)33-4)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-26-28-29-27-24/h7-10,12-15,17,23H,5-6,11,16H2,1-4H3,(H,26,27,28,29)/t23-/m0/s1
InChIKeyUJTNRXYTECQKFO-QHCPKHFHSA-N
MW449.56 g/mol
LogP4.25
Rot. Bonds10

About methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate

methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate (PubChem CID 11561462) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
PubChem CID11561462
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Namemethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C25H31N5O3/c1-5-6-11-22(31)30(23(17(2)3)25(32)33-4)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-26-28-29-27-24/h7-10,12-15,17,23H,5-6,11,16H2,1-4H3,(H,26,27,28,29)/t23-/m0/s1
InChIKeyUJTNRXYTECQKFO-QHCPKHFHSA-N
XLogP4.25
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate with MolForge

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Related Compounds

Valsartan
CID 60846
Valsartan, D-
CID 5284633
N-(1-Oxopentyl)-N-((2'-(2H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)valine
CID 5650
Abitesartan
CID 176863
SR-49498
CID 68617604
ethyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate
CID 14951064
tert-butyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate
CID 14951066
methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate
CID 14956784
methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]propanoate
CID 14956787
2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]propanoic acid
CID 14956788
5-n-Butyl-2-[1-(carbomethoxy)isobutyl]-2,4-dihydro-4-[[2'-(5-tetrazolyl)biphenyl-4-yl]methyl]-3H-1,2,4-triazol-3-one
CID 14956789
5-n-Butyl-2-(1-carboxyisobutyl)-2,4-dihydro-4-[[2'-(5-tetrazolyl)biphenyl-4-yl]methyl]-3H-1,2,4-triazol-3-one
CID 14956790

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate (CID 11561462) is methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate is CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate?
The InChIKey is UJTNRXYTECQKFO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-5-6-11-22(31)30(23(17(2)3)25(32)33-4)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-26-28-29-27-24/h7-10,12-15,17,23H,5-6,11,16H2,1-4H3,(H,26,27,28,29)/t23-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate?
methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate has a molecular weight of 449.56 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate is sourced from PubChem (CID 11561462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).