methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-5-(diaminomethylideneamino)-2-(methylamino)pentanoate

C29H37ClN10O2 — CID 91604077

IUPACmethyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-5-(diaminomethylideneamino)-2-(methylamino)pentanoate
SMILESCCCCc1nc(Cl)c([C@](CCCN=C(N)N)(NC)C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H37ClN10O2/c1-4-5-11-23-35-25(30)24(29(33-2,27(41)42-3)16-8-17-34-28(31)32)40(23)18-19-12-14-20(15-13-19)21-9-6-7-10-22(21)26-36-38-39-37-26/h6-7,9-10,12-15,33H,4-5,8,11,16-18H2,1-3H3,(H4,31,32,34)(H,36,37,38,39)/t29-/m0/s1
InChIKeyDOMCGQLTRBGLLE-LJAQVGFWSA-N
MW593.14 g/mol
LogP3.42
Rot. Bonds14

About methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-5-(diaminomethylideneamino)-2-(methylamino)pentanoate

methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-5-(diaminomethylideneamino)-2-(methylamino)pentanoate (PubChem CID 91604077) has the molecular formula C29H37ClN10O2 and a molecular weight of 593.14 g/mol. Its IUPAC name is methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-5-(diaminomethylideneamino)-2-(methylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-5-(diaminomethylideneamino)-2-(methylamino)pentanoate
PubChem CID91604077
Molecular FormulaC29H37ClN10O2
Molecular Weight593.14 g/mol
Exact Mass592.28
IUPAC Namemethyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-5-(diaminomethylideneamino)-2-(methylamino)pentanoate
SMILESCCCCc1nc(Cl)c([C@](CCCN=C(N)N)(NC)C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H37ClN10O2/c1-4-5-11-23-35-25(30)24(29(33-2,27(41)42-3)16-8-17-34-28(31)32)40(23)18-19-12-14-20(15-13-19)21-9-6-7-10-22(21)26-36-38-39-37-26/h6-7,9-10,12-15,33H,4-5,8,11,16-18H2,1-3H3,(H4,31,32,34)(H,36,37,38,39)/t29-/m0/s1
InChIKeyDOMCGQLTRBGLLE-LJAQVGFWSA-N
XLogP3.42
TPSA175.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.14
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2,4-diamino-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate
CID 90778339
methyl (3S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-hydroxy-2-(methylamino)butanoate
CID 91409839
methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-phenylpropanoate
CID 91021590
methyl (2R)-2-amino-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-(1H-indol-3-yl)propanoate
CID 90892684
methyl (2R)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanoate
CID 90820825
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
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
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
[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-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-2-amino-3-sulfanylpropanoate
CID 87443321
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-5-(diaminomethylideneamino)-2-(methylamino)pentanoate?
The IUPAC name of methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-5-(diaminomethylideneamino)-2-(methylamino)pentanoate (CID 91604077) is methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-5-(diaminomethylideneamino)-2-(methylamino)pentanoate.
What is the SMILES notation for methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-5-(diaminomethylideneamino)-2-(methylamino)pentanoate?
The canonical SMILES for methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-5-(diaminomethylideneamino)-2-(methylamino)pentanoate is CCCCc1nc(Cl)c([C@](CCCN=C(N)N)(NC)C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-5-(diaminomethylideneamino)-2-(methylamino)pentanoate?
The InChIKey is DOMCGQLTRBGLLE-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H37ClN10O2/c1-4-5-11-23-35-25(30)24(29(33-2,27(41)42-3)16-8-17-34-28(31)32)40(23)18-19-12-14-20(15-13-19)21-9-6-7-10-22(21)26-36-38-39-37-26/h6-7,9-10,12-15,33H,4-5,8,11,16-18H2,1-3H3,(H4,31,32,34)(H,36,37,38,39)/t29-/m0/s1.
What are the key properties of methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-5-(diaminomethylideneamino)-2-(methylamino)pentanoate?
methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-5-(diaminomethylideneamino)-2-(methylamino)pentanoate has a molecular weight of 593.14 g/mol, XLogP of 3.42, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-5-(diaminomethylideneamino)-2-(methylamino)pentanoate is sourced from PubChem (CID 91604077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).