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

C26H31N7O7S3 — CID 101375286

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

methyl 2-[(2S,3R)-3-[[(2S)-2-acetamidopropanoyl]amino]-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate (PubChem CID 101375286) has the molecular formula C26H31N7O7S3 and a molecular weight of 649.78 g/mol. Its IUPAC name is methyl 2-[(2S,3R)-3-[[(2S)-2-acetamidopropanoyl]amino]-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-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)-3-[[(2S)-2-acetamidopropanoyl]amino]-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 101375286
• Molecular Formula: C26H31N7O7S3
• Molecular Weight: 649.78 g/mol
• Exact Mass: 649.14
• IUPAC Name: methyl 2-[(2S,3R)-3-[[(2S)-2-acetamidopropanoyl]amino]-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-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](N)[C@@H](C)O)n3)[C@@](NC(=O)[C@H](C)NC(C)=O)(c3nc(C(=O)OC)cs3)CC2)n1
• InChI: InChI=1S/C26H31N7O7S3/c1-11(28-13(3)35)20(36)33-26(25-32-17(10-43-25)24(38)40-5)7-6-14(21-31-16(9-41-21)23(37)39-4)29-19(26)15-8-42-22(30-15)18(27)12(2)34/h8-12,18-19,34H,6-7,27H2,1-5H3,(H,28,35)(H,33,36)/t11-,12+,18-,19+,26+/m0/s1
• InChIKey: PZDZWUOGLRUOCO-UXPRTSAWSA-N
• XLogP: 1.87
• TPSA: 208.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.78
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R)-3-[[(2S)-2-acetamidopropanoyl]amino]-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-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)-3-[[(2S)-2-acetamidopropanoyl]amino]-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate (CID 101375286) is methyl 2-[(2S,3R)-3-[[(2S)-2-acetamidopropanoyl]amino]-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-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)-3-[[(2S)-2-acetamidopropanoyl]amino]-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-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)-3-[[(2S)-2-acetamidopropanoyl]amino]-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-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](N)[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)-3-[[(2S)-2-acetamidopropanoyl]amino]-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is PZDZWUOGLRUOCO-UXPRTSAWSA-N. The full InChI is InChI=1S/C26H31N7O7S3/c1-11(28-13(3)35)20(36)33-26(25-32-17(10-43-25)24(38)40-5)7-6-14(21-31-16(9-41-21)23(37)39-4)29-19(26)15-8-42-22(30-15)18(27)12(2)34/h8-12,18-19,34H,6-7,27H2,1-5H3,(H,28,35)(H,33,36)/t11-,12+,18-,19+,26+/m0/s1.

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

methyl 2-[(2S,3R)-3-[[(2S)-2-acetamidopropanoyl]amino]-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-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 649.78 g/mol, XLogP of 1.87, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3R)-3-[[(2S)-2-acetamidopropanoyl]amino]-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-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 101375286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).