4-amino-5-N-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide

C20H33N5O4S — CID 40592854

IUPAC4-amino-5-N-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)C[C@H](C(=O)NC(C)(C)C)N(C[C@@H]1CCCO1)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C20H33N5O4S/c1-11(2)9-13(18(27)23-20(3,4)5)25(10-12-7-6-8-29-12)19(28)16-14(21)15(17(22)26)24-30-16/h11-13H,6-10,21H2,1-5H3,(H2,22,26)(H,23,27)/t12-,13+/m0/s1
InChIKeyGXOAYZPJQNCWMT-QWHCGFSZSA-N
MW439.58 g/mol
LogP1.77
Rot. Bonds8

About 4-amino-5-N-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40592854) has the molecular formula C20H33N5O4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 4-amino-5-N-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID40592854
Molecular FormulaC20H33N5O4S
Molecular Weight439.58 g/mol
Exact Mass439.23
IUPAC Name4-amino-5-N-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)C[C@H](C(=O)NC(C)(C)C)N(C[C@@H]1CCCO1)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C20H33N5O4S/c1-11(2)9-13(18(27)23-20(3,4)5)25(10-12-7-6-8-29-12)19(28)16-14(21)15(17(22)26)24-30-16/h11-13H,6-10,21H2,1-5H3,(H2,22,26)(H,23,27)/t12-,13+/m0/s1
InChIKeyGXOAYZPJQNCWMT-QWHCGFSZSA-N
XLogP1.77
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-N-[(2R)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide
CID 7116592
4-amino-3-N-cyclohexyl-5-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2R)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586590
4-amino-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586415
4-amino-5-N-[2-(tert-butylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3179043
4-amino-5-N-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 40586830
4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 23731629
4-amino-5-N-cyclopentyl-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3174524
4-amino-5-N-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3178817
4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185615
4-amino-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3860553
4-amino-5-N-benzyl-5-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3174387
4-amino-3-N-(2-methylpropyl)-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide
CID 95186054

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide (CID 40592854) is 4-amino-5-N-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide is CC(C)C[C@H](C(=O)NC(C)(C)C)N(C[C@@H]1CCCO1)C(=O)c1snc(C(N)=O)c1N.
What is the InChIKey of 4-amino-5-N-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is GXOAYZPJQNCWMT-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H33N5O4S/c1-11(2)9-13(18(27)23-20(3,4)5)25(10-12-7-6-8-29-12)19(28)16-14(21)15(17(22)26)24-30-16/h11-13H,6-10,21H2,1-5H3,(H2,22,26)(H,23,27)/t12-,13+/m0/s1.
What are the key properties of 4-amino-5-N-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 439.58 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40592854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).