(2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid

C34H40N6O3 — CID 138744070

IUPAC(2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(N3CC(C)(C)c4ccccc43)ccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C34H40N6O3/c1-6-7-12-30(41)39(31(22(2)3)33(42)43)20-23-13-15-24(16-14-23)27-19-25(17-18-26(27)32-35-37-38-36-32)40-21-34(4,5)28-10-8-9-11-29(28)40/h8-11,13-19,22,31H,6-7,12,20-21H2,1-5H3,(H,42,43)(H,35,36,37,38)/t31-/m0/s1
InChIKeyUXBWDPSTTKEPFX-HKBQPEDESA-N
MW580.73 g/mol
LogP6.59
Rot. Bonds11

About (2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid

(2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (PubChem CID 138744070) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is (2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
PubChem CID138744070
Molecular FormulaC34H40N6O3
Molecular Weight580.73 g/mol
Exact Mass580.32
IUPAC Name(2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(N3CC(C)(C)c4ccccc43)ccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C34H40N6O3/c1-6-7-12-30(41)39(31(22(2)3)33(42)43)20-23-13-15-24(16-14-23)27-19-25(17-18-26(27)32-35-37-38-36-32)40-21-34(4,5)28-10-8-9-11-29(28)40/h8-11,13-19,22,31H,6-7,12,20-21H2,1-5H3,(H,42,43)(H,35,36,37,38)/t31-/m0/s1
InChIKeyUXBWDPSTTKEPFX-HKBQPEDESA-N
XLogP6.59
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87259889
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
acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 175004099
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
(2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 175673343
(2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 54287141
ethyl 2-[[(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoyl]amino]acetate
CID 57414580
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11285229
(2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid
CID 22859976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (CID 138744070) is (2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is CCCCC(=O)N(Cc1ccc(-c2cc(N3CC(C)(C)c4ccccc43)ccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The InChIKey is UXBWDPSTTKEPFX-HKBQPEDESA-N. The full InChI is InChI=1S/C34H40N6O3/c1-6-7-12-30(41)39(31(22(2)3)33(42)43)20-23-13-15-24(16-14-23)27-19-25(17-18-26(27)32-35-37-38-36-32)40-21-34(4,5)28-10-8-9-11-29(28)40/h8-11,13-19,22,31H,6-7,12,20-21H2,1-5H3,(H,42,43)(H,35,36,37,38)/t31-/m0/s1.
What are the key properties of (2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid has a molecular weight of 580.73 g/mol, XLogP of 6.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 138744070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).