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

C24H29N7O6S3 — CID 101375287

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

methyl 2-[(2S,3S)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate (PubChem CID 101375287) has the molecular formula C24H29N7O6S3 and a molecular weight of 607.74 g/mol. Its IUPAC name is methyl 2-[(2S,3S)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-aminopropanoyl]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,3S)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 101375287
• Molecular Formula: C24H29N7O6S3
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.13
• IUPAC Name: methyl 2-[(2S,3S)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-aminopropanoyl]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](N)[C@@H](C)O)n3)[C@](NC(=O)[C@H](C)N)(c3nc(C(=O)OC)cs3)CC2)n1
• InChI: InChI=1S/C24H29N7O6S3/c1-10(25)18(33)31-24(23-30-15(9-40-23)22(35)37-4)6-5-12(19-29-14(8-38-19)21(34)36-3)27-17(24)13-7-39-20(28-13)16(26)11(2)32/h7-11,16-17,32H,5-6,25-26H2,1-4H3,(H,31,33)/t10-,11+,16-,17+,24-/m0/s1
• InChIKey: NQPPIOCOSIZEHX-VKFDCLAYSA-N
• XLogP: 1.69
• TPSA: 205.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-aminopropanoyl]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,3S)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate (CID 101375287) is methyl 2-[(2S,3S)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-aminopropanoyl]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,3S)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-aminopropanoyl]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,3S)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-aminopropanoyl]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](N)[C@@H](C)O)n3)[C@](NC(=O)[C@H](C)N)(c3nc(C(=O)OC)cs3)CC2)n1.

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

The InChIKey is NQPPIOCOSIZEHX-VKFDCLAYSA-N. The full InChI is InChI=1S/C24H29N7O6S3/c1-10(25)18(33)31-24(23-30-15(9-40-23)22(35)37-4)6-5-12(19-29-14(8-38-19)21(34)36-3)27-17(24)13-7-39-20(28-13)16(26)11(2)32/h7-11,16-17,32H,5-6,25-26H2,1-4H3,(H,31,33)/t10-,11+,16-,17+,24-/m0/s1.

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

methyl 2-[(2S,3S)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-aminopropanoyl]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 607.74 g/mol, XLogP of 1.69, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3S)-2-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[[(2S)-2-aminopropanoyl]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 101375287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).