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

C20H29N5O3S2 — CID 40586830

IUPAC4-amino-5-N-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C20H29N5O3S2/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/h6-8,11,13H,9-10,21H2,1-5H3,(H2,22,26)(H,23,27)/t13-/m0/s1
InChIKeyMNJKMJKTRMPDET-ZDUSSCGKSA-N
MW451.62 g/mol
LogP2.86
Rot. Bonds8

About 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

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 (PubChem CID 40586830) has the molecular formula C20H29N5O3S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-amino-5-N-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID40586830
Molecular FormulaC20H29N5O3S2
Molecular Weight451.62 g/mol
Exact Mass451.17
IUPAC Name4-amino-5-N-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C20H29N5O3S2/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/h6-8,11,13H,9-10,21H2,1-5H3,(H2,22,26)(H,23,27)/t13-/m0/s1
InChIKeyMNJKMJKTRMPDET-ZDUSSCGKSA-N
XLogP2.86
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188854
4-amino-5-N-benzyl-5-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3174387
4-amino-5-N-[(2R)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 7116596
4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxohexan-2-yl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 40618535
4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 40616789
4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 40586593
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-(1,3-benzodioxol-5-ylmethyl)-5-N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3180753
4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3180607
4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3174424

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N.
What is the InChIKey of 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?
The InChIKey is MNJKMJKTRMPDET-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H29N5O3S2/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/h6-8,11,13H,9-10,21H2,1-5H3,(H2,22,26)(H,23,27)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 451.62 g/mol, XLogP of 2.86, 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-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40586830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).