ethyl 2-[3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(2-methoxyethyl)amino]-4-methylpentanoyl]-1,3-thiazole-4-carboxylate

C21H33N5O5S — CID 58391058

IUPACethyl 2-[3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(2-methoxyethyl)amino]-4-methylpentanoyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(=O)CC(C(C)C)N(CCOC)C(=O)[C@@H](N=[N+]=[N-])[C@@H](C)CC)n1
InChIInChI=1S/C21H33N5O5S/c1-7-14(5)18(24-25-22)20(28)26(9-10-30-6)16(13(3)4)11-17(27)19-23-15(12-32-19)21(29)31-8-2/h12-14,16,18H,7-11H2,1-6H3/t14-,16?,18-/m0/s1
InChIKeyRRACWEMUZKBWNZ-NIQRUEKDSA-N
MW467.59 g/mol
LogP4.12
Rot. Bonds14

About ethyl 2-[3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(2-methoxyethyl)amino]-4-methylpentanoyl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(2-methoxyethyl)amino]-4-methylpentanoyl]-1,3-thiazole-4-carboxylate (PubChem CID 58391058) has the molecular formula C21H33N5O5S and a molecular weight of 467.59 g/mol. Its IUPAC name is ethyl 2-[3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(2-methoxyethyl)amino]-4-methylpentanoyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(2-methoxyethyl)amino]-4-methylpentanoyl]-1,3-thiazole-4-carboxylate
PubChem CID58391058
Molecular FormulaC21H33N5O5S
Molecular Weight467.59 g/mol
Exact Mass467.22
IUPAC Nameethyl 2-[3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(2-methoxyethyl)amino]-4-methylpentanoyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(=O)CC(C(C)C)N(CCOC)C(=O)[C@@H](N=[N+]=[N-])[C@@H](C)CC)n1
InChIInChI=1S/C21H33N5O5S/c1-7-14(5)18(24-25-22)20(28)26(9-10-30-6)16(13(3)4)11-17(27)19-23-15(12-32-19)21(29)31-8-2/h12-14,16,18H,7-11H2,1-6H3/t14-,16?,18-/m0/s1
InChIKeyRRACWEMUZKBWNZ-NIQRUEKDSA-N
XLogP4.12
TPSA134.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 123476735
ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 123741675
methyl 2-[(2R,4R)-4-[[(3S)-2-azido-3-methylpentanoyl]-(3-oxohexyl)amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 118667923
ethyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 149010808
ethyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 154980592
methyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate
CID 126559878
ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-pent-4-ynoxyamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 156904089
ethyl 2-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 67269937
methyl 2-[(2R,4R)-4-[[(3S)-2-azido-3-methylpentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate;methyl 2-[(2R,4R)-4-[[(3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 157342583
ethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate
CID 123454709
methyl 2-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 134493209
2-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 66377502

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(2-methoxyethyl)amino]-4-methylpentanoyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(2-methoxyethyl)amino]-4-methylpentanoyl]-1,3-thiazole-4-carboxylate (CID 58391058) is ethyl 2-[3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(2-methoxyethyl)amino]-4-methylpentanoyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(2-methoxyethyl)amino]-4-methylpentanoyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(2-methoxyethyl)amino]-4-methylpentanoyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(=O)CC(C(C)C)N(CCOC)C(=O)[C@@H](N=[N+]=[N-])[C@@H](C)CC)n1.
What is the InChIKey of ethyl 2-[3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(2-methoxyethyl)amino]-4-methylpentanoyl]-1,3-thiazole-4-carboxylate?
The InChIKey is RRACWEMUZKBWNZ-NIQRUEKDSA-N. The full InChI is InChI=1S/C21H33N5O5S/c1-7-14(5)18(24-25-22)20(28)26(9-10-30-6)16(13(3)4)11-17(27)19-23-15(12-32-19)21(29)31-8-2/h12-14,16,18H,7-11H2,1-6H3/t14-,16?,18-/m0/s1.
What are the key properties of ethyl 2-[3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(2-methoxyethyl)amino]-4-methylpentanoyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(2-methoxyethyl)amino]-4-methylpentanoyl]-1,3-thiazole-4-carboxylate has a molecular weight of 467.59 g/mol, XLogP of 4.12, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(2-methoxyethyl)amino]-4-methylpentanoyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58391058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).