methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate

C28H33N7O8S3 — CID 11158253

About methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate

methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate (PubChem CID 11158253) has the molecular formula C28H33N7O8S3 and a molecular weight of 691.81 g/mol. Its IUPAC name is methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 11158253
• Molecular Formula: C28H33N7O8S3
• Molecular Weight: 691.81 g/mol
• Exact Mass: 691.16
• IUPAC Name: methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate
• SMILES: C=CCOC(=O)N[C@@H](C)C(=O)N[C@]1(c2nc(C(=O)OC)cs2)CCC(c2nc(C(=O)OC)cs2)=N[C@@H]1c1csc([C@@H](N)[C@@H](C)O)n1
• InChI: InChI=1S/C28H33N7O8S3/c1-6-9-43-27(40)30-13(2)21(37)35-28(26-34-18(12-46-26)25(39)42-5)8-7-15(22-33-17(11-44-22)24(38)41-4)31-20(28)16-10-45-23(32-16)19(29)14(3)36/h6,10-14,19-20,36H,1,7-9,29H2,2-5H3,(H,30,40)(H,35,37)/t13-,14+,19-,20+,28+/m0/s1
• InChIKey: DSLALSZJIFTYCC-KHWCFBEVSA-N
• XLogP: 2.65
• TPSA: 217.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.81
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate (CID 11158253) is methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate is C=CCOC(=O)N[C@@H](C)C(=O)N[C@]1(c2nc(C(=O)OC)cs2)CCC(c2nc(C(=O)OC)cs2)=N[C@@H]1c1csc([C@@H](N)[C@@H](C)O)n1.

What is the InChIKey of methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is DSLALSZJIFTYCC-KHWCFBEVSA-N. The full InChI is InChI=1S/C28H33N7O8S3/c1-6-9-43-27(40)30-13(2)21(37)35-28(26-34-18(12-46-26)25(39)42-5)8-7-15(22-33-17(11-44-22)24(38)41-4)31-20(28)16-10-45-23(32-16)19(29)14(3)36/h6,10-14,19-20,36H,1,7-9,29H2,2-5H3,(H,30,40)(H,35,37)/t13-,14+,19-,20+,28+/m0/s1.

What are the key properties of methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate?

methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 691.81 g/mol, XLogP of 2.65, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11158253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).