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

C28H33N7O8S3 — CID 11563832

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

methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-acetamido-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-acetamidopropanoyl]amino]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate (PubChem CID 11563832) 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-acetamido-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-acetamidopropanoyl]amino]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-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-acetamido-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-acetamidopropanoyl]amino]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 11563832
• Molecular Formula: C28H33N7O8S3
• Molecular Weight: 691.81 g/mol
• Exact Mass: 691.16
• IUPAC Name: methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-acetamido-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-acetamidopropanoyl]amino]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(C2=N[C@H](c3csc([C@@H](NC(C)=O)[C@@H](C)O)n3)[C@@](NC(=O)[C@H](C)NC(C)=O)(c3nc(C(=O)OC)cs3)CC2)n1
• InChI: InChI=1S/C28H33N7O8S3/c1-12(29-14(3)37)22(39)35-28(27-34-19(11-46-27)26(41)43-6)8-7-16(23-33-18(10-44-23)25(40)42-5)31-21(28)17-9-45-24(32-17)20(13(2)36)30-15(4)38/h9-13,20-21,36H,7-8H2,1-6H3,(H,29,37)(H,30,38)(H,35,39)/t12-,13+,20-,21+,28+/m0/s1
• InChIKey: JUWYTLHOVCNXNG-LAZOFDCRSA-N
• XLogP: 2.05
• TPSA: 211.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.81
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-acetamido-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-acetamidopropanoyl]amino]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-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-acetamido-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-acetamidopropanoyl]amino]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate (CID 11563832) is methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-acetamido-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-acetamidopropanoyl]amino]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-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-acetamido-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-acetamidopropanoyl]amino]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-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-acetamido-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-acetamidopropanoyl]amino]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C2=N[C@H](c3csc([C@@H](NC(C)=O)[C@@H](C)O)n3)[C@@](NC(=O)[C@H](C)NC(C)=O)(c3nc(C(=O)OC)cs3)CC2)n1.

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

The InChIKey is JUWYTLHOVCNXNG-LAZOFDCRSA-N. The full InChI is InChI=1S/C28H33N7O8S3/c1-12(29-14(3)37)22(39)35-28(27-34-19(11-46-27)26(41)43-6)8-7-16(23-33-18(10-44-23)25(40)42-5)31-21(28)17-9-45-24(32-17)20(13(2)36)30-15(4)38/h9-13,20-21,36H,7-8H2,1-6H3,(H,29,37)(H,30,38)(H,35,39)/t12-,13+,20-,21+,28+/m0/s1.

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

methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-acetamido-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-acetamidopropanoyl]amino]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 691.81 g/mol, XLogP of 2.05, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-acetamido-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-acetamidopropanoyl]amino]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11563832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).