tert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate

C26H33N3O3S2 — CID 67764218

IUPACtert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)CC(Cc1cccc2ccccc12)Sc1nncs1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H33N3O3S2/c1-5-6-14-22(24(31)32-26(2,3)4)28-23(30)16-20(34-25-29-27-17-33-25)15-19-12-9-11-18-10-7-8-13-21(18)19/h7-13,17,20,22H,5-6,14-16H2,1-4H3,(H,28,30)/t20?,22-/m0/s1
InChIKeyYZSVNNNAICLNOL-IAXKEJLGSA-N
MW499.70 g/mol
LogP5.80
Rot. Bonds11

About tert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate

tert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate (PubChem CID 67764218) has the molecular formula C26H33N3O3S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate
PubChem CID67764218
Molecular FormulaC26H33N3O3S2
Molecular Weight499.70 g/mol
Exact Mass499.20
IUPAC Nametert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)CC(Cc1cccc2ccccc12)Sc1nncs1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H33N3O3S2/c1-5-6-14-22(24(31)32-26(2,3)4)28-23(30)16-20(34-25-29-27-17-33-25)15-19-12-9-11-18-10-7-8-13-21(18)19/h7-13,17,20,22H,5-6,14-16H2,1-4H3,(H,28,30)/t20?,22-/m0/s1
InChIKeyYZSVNNNAICLNOL-IAXKEJLGSA-N
XLogP5.80
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate (CID 67764218) is tert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate is CCCC[C@H](NC(=O)CC(Cc1cccc2ccccc12)Sc1nncs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate?
The InChIKey is YZSVNNNAICLNOL-IAXKEJLGSA-N. The full InChI is InChI=1S/C26H33N3O3S2/c1-5-6-14-22(24(31)32-26(2,3)4)28-23(30)16-20(34-25-29-27-17-33-25)15-19-12-9-11-18-10-7-8-13-21(18)19/h7-13,17,20,22H,5-6,14-16H2,1-4H3,(H,28,30)/t20?,22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate?
tert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate has a molecular weight of 499.70 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate is sourced from PubChem (CID 67764218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).