tert-butyl N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C21H40N4O5S — CID 3124129

IUPACtert-butyl N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(N)=O)C(C)C
InChIInChI=1S/C21H40N4O5S/c1-12(2)11-15(17(22)26)23-19(28)16(13(3)4)25-18(27)14(9-10-31-8)24-20(29)30-21(5,6)7/h12-16H,9-11H2,1-8H3,(H2,22,26)(H,23,28)(H,24,29)(H,25,27)
InChIKeyJWLXCXBZECYXKF-UHFFFAOYSA-N
MW460.64 g/mol
LogP1.79
Rot. Bonds12

About tert-butyl N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 3124129) has the molecular formula C21H40N4O5S and a molecular weight of 460.64 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID3124129
Molecular FormulaC21H40N4O5S
Molecular Weight460.64 g/mol
Exact Mass460.27
IUPAC Nametert-butyl N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(N)=O)C(C)C
InChIInChI=1S/C21H40N4O5S/c1-12(2)11-15(17(22)26)23-19(28)16(13(3)4)25-18(27)14(9-10-31-8)24-20(29)30-21(5,6)7/h12-16H,9-11H2,1-8H3,(H2,22,26)(H,23,28)(H,24,29)(H,25,27)
InChIKeyJWLXCXBZECYXKF-UHFFFAOYSA-N
XLogP1.79
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 3124129) is tert-butyl N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(N)=O)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JWLXCXBZECYXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O5S/c1-12(2)11-15(17(22)26)23-19(28)16(13(3)4)25-18(27)14(9-10-31-8)24-20(29)30-21(5,6)7/h12-16H,9-11H2,1-8H3,(H2,22,26)(H,23,28)(H,24,29)(H,25,27).
What are the key properties of tert-butyl N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 460.64 g/mol, XLogP of 1.79, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 3124129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).