[(2S)-3-methyl-1-[[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamic acid

C19H29N7O4S3 — CID 118374351

IUPAC[(2S)-3-methyl-1-[[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)CC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](NC(=O)O)C(C)C)s2)s1
InChIInChI=1S/C19H29N7O4S3/c1-10(2)9-12(27)20-17-25-23-13(32-17)5-7-31-8-6-14-24-26-18(33-14)22-16(28)15(11(3)4)21-19(29)30/h10-11,15,21H,5-9H2,1-4H3,(H,29,30)(H,20,25,27)(H,22,26,28)/t15-/m0/s1
InChIKeyCWFPMMYIFQDJKA-HNNXBMFYSA-N
MW515.69 g/mol
LogP3.12
Rot. Bonds13

About [(2S)-3-methyl-1-[[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamic acid

[(2S)-3-methyl-1-[[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamic acid (PubChem CID 118374351) has the molecular formula C19H29N7O4S3 and a molecular weight of 515.69 g/mol. Its IUPAC name is [(2S)-3-methyl-1-[[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-methyl-1-[[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamic acid
PubChem CID118374351
Molecular FormulaC19H29N7O4S3
Molecular Weight515.69 g/mol
Exact Mass515.14
IUPAC Name[(2S)-3-methyl-1-[[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)CC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](NC(=O)O)C(C)C)s2)s1
InChIInChI=1S/C19H29N7O4S3/c1-10(2)9-12(27)20-17-25-23-13(32-17)5-7-31-8-6-14-24-26-18(33-14)22-16(28)15(11(3)4)21-19(29)30/h10-11,15,21H,5-9H2,1-4H3,(H,29,30)(H,20,25,27)(H,22,26,28)/t15-/m0/s1
InChIKeyCWFPMMYIFQDJKA-HNNXBMFYSA-N
XLogP3.12
TPSA159.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.69
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-[[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-methyl-1-[[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamic acid (CID 118374351) is [(2S)-3-methyl-1-[[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-methyl-1-[[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-methyl-1-[[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamic acid is CC(C)CC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](NC(=O)O)C(C)C)s2)s1.
What is the InChIKey of [(2S)-3-methyl-1-[[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamic acid?
The InChIKey is CWFPMMYIFQDJKA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N7O4S3/c1-10(2)9-12(27)20-17-25-23-13(32-17)5-7-31-8-6-14-24-26-18(33-14)22-16(28)15(11(3)4)21-19(29)30/h10-11,15,21H,5-9H2,1-4H3,(H,29,30)(H,20,25,27)(H,22,26,28)/t15-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-[[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamic acid?
[(2S)-3-methyl-1-[[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 515.69 g/mol, XLogP of 3.12, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-[[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 118374351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).