4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide

C21H29N5O3S — CID 25307429

IUPAC4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C21H29N5O3S/c1-13(2)9-11-24-20(28)14(3)26(12-10-15-7-5-4-6-8-15)21(29)18-16(22)17(19(23)27)25-30-18/h4-8,13-14H,9-12,22H2,1-3H3,(H2,23,27)(H,24,28)/t14-/m0/s1
InChIKeyZRTZVGMCBWPNBG-AWEZNQCLSA-N
MW431.56 g/mol
LogP2.06
Rot. Bonds10

About 4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25307429) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID25307429
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C21H29N5O3S/c1-13(2)9-11-24-20(28)14(3)26(12-10-15-7-5-4-6-8-15)21(29)18-16(22)17(19(23)27)25-30-18/h4-8,13-14H,9-12,22H2,1-3H3,(H2,23,27)(H,24,28)/t14-/m0/s1
InChIKeyZRTZVGMCBWPNBG-AWEZNQCLSA-N
XLogP2.06
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3190390
4-amino-5-N-benzyl-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179512
4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586627
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-[1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 3179456
4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177311
4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 40652008
4-amino-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 4195690
4-amino-5-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[2-(diethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40621045
4-amino-5-N-benzyl-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 40586421
4-amino-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25311765
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide (CID 25307429) is 4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide is CC(C)CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N.
What is the InChIKey of 4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is ZRTZVGMCBWPNBG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-13(2)9-11-24-20(28)14(3)26(12-10-15-7-5-4-6-8-15)21(29)18-16(22)17(19(23)27)25-30-18/h4-8,13-14H,9-12,22H2,1-3H3,(H2,23,27)(H,24,28)/t14-/m0/s1.
What are the key properties of 4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 431.56 g/mol, XLogP of 2.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25307429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).