dimethyl (2S)-2-[[2-ethyl-5-methyl-6-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanoyl]amino]butanedioate

C28H34N6O5 — CID 143165775

IUPACdimethyl (2S)-2-[[2-ethyl-5-methyl-6-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanoyl]amino]butanedioate
SMILESCCC(CCC(C)Cn1c2ccccc2c2cc(-c3nn[nH]n3)ccc21)C(=O)N[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C28H34N6O5/c1-5-18(27(36)29-22(28(37)39-4)15-25(35)38-3)11-10-17(2)16-34-23-9-7-6-8-20(23)21-14-19(12-13-24(21)34)26-30-32-33-31-26/h6-9,12-14,17-18,22H,5,10-11,15-16H2,1-4H3,(H,29,36)(H,30,31,32,33)/t17?,18?,22-/m0/s1
InChIKeyVLIVSCGBDBWGRM-IRZJEQJZSA-N
MW534.62 g/mol
LogP3.64
Rot. Bonds12

About dimethyl (2S)-2-[[2-ethyl-5-methyl-6-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanoyl]amino]butanedioate

dimethyl (2S)-2-[[2-ethyl-5-methyl-6-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanoyl]amino]butanedioate (PubChem CID 143165775) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is dimethyl (2S)-2-[[2-ethyl-5-methyl-6-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanoyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[2-ethyl-5-methyl-6-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanoyl]amino]butanedioate
PubChem CID143165775
Molecular FormulaC28H34N6O5
Molecular Weight534.62 g/mol
Exact Mass534.26
IUPAC Namedimethyl (2S)-2-[[2-ethyl-5-methyl-6-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanoyl]amino]butanedioate
SMILESCCC(CCC(C)Cn1c2ccccc2c2cc(-c3nn[nH]n3)ccc21)C(=O)N[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C28H34N6O5/c1-5-18(27(36)29-22(28(37)39-4)15-25(35)38-3)11-10-17(2)16-34-23-9-7-6-8-20(23)21-14-19(12-13-24(21)34)26-30-32-33-31-26/h6-9,12-14,17-18,22H,5,10-11,15-16H2,1-4H3,(H,29,36)(H,30,31,32,33)/t17?,18?,22-/m0/s1
InChIKeyVLIVSCGBDBWGRM-IRZJEQJZSA-N
XLogP3.64
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze dimethyl (2S)-2-[[2-ethyl-5-methyl-6-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanoyl]amino]butanedioate with MolForge

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Related Compounds

4-[[3-(2H-tetrazol-5-yl)carbazol-9-yl]methyl]benzamide
CID 91473451
2-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanamide
CID 91182343
9-[(4-fluorophenyl)methyl]-3-(2H-tetrazol-5-yl)carbazole
CID 57457088
9-[(4-bromophenyl)methyl]-3-(2H-tetrazol-5-yl)carbazole
CID 57457084
methyl 4-methyl-3-[[6-(2H-tetrazol-5-yl)naphthalene-2-carbonyl]amino]pentanoate
CID 167764158
9-[(3-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)carbazole
CID 57457101
(2S,3S)-2-amino-3-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pentanamide;hydrochloride
CID 154902918
4-[[3-(2H-tetrazol-5-yl)carbazol-9-yl]methyl]benzonitrile
CID 57457097
3-amino-2-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 55104793
2-(methylamino)-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 62639485
methyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 25224450
methyl 2-[4-(2H-tetrazol-5-yl)phenoxy]acetate
CID 59205718

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[2-ethyl-5-methyl-6-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanoyl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[2-ethyl-5-methyl-6-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanoyl]amino]butanedioate (CID 143165775) is dimethyl (2S)-2-[[2-ethyl-5-methyl-6-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanoyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[2-ethyl-5-methyl-6-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanoyl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[2-ethyl-5-methyl-6-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanoyl]amino]butanedioate is CCC(CCC(C)Cn1c2ccccc2c2cc(-c3nn[nH]n3)ccc21)C(=O)N[C@@H](CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[2-ethyl-5-methyl-6-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanoyl]amino]butanedioate?
The InChIKey is VLIVSCGBDBWGRM-IRZJEQJZSA-N. The full InChI is InChI=1S/C28H34N6O5/c1-5-18(27(36)29-22(28(37)39-4)15-25(35)38-3)11-10-17(2)16-34-23-9-7-6-8-20(23)21-14-19(12-13-24(21)34)26-30-32-33-31-26/h6-9,12-14,17-18,22H,5,10-11,15-16H2,1-4H3,(H,29,36)(H,30,31,32,33)/t17?,18?,22-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[2-ethyl-5-methyl-6-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanoyl]amino]butanedioate?
dimethyl (2S)-2-[[2-ethyl-5-methyl-6-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanoyl]amino]butanedioate has a molecular weight of 534.62 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[2-ethyl-5-methyl-6-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanoyl]amino]butanedioate is sourced from PubChem (CID 143165775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).