tert-butyl (4S,5R)-4-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C32H41N7O8S3 — CID 11366190

About tert-butyl (4S,5R)-4-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11366190) has the molecular formula C32H41N7O8S3 and a molecular weight of 747.92 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5R)-4-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 11366190
• Molecular Formula: C32H41N7O8S3
• Molecular Weight: 747.92 g/mol
• Exact Mass: 747.22
• IUPAC Name: tert-butyl (4S,5R)-4-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: COC(=O)c1csc(C2=N[C@H](c3csc([C@@H]4[C@@H](C)OC(C)(C)N4C(=O)OC(C)(C)C)n3)[C@@](NC(=O)[C@H](C)N)(c3nc(C(=O)OC)cs3)CC2)n1
• InChI: InChI=1S/C32H41N7O8S3/c1-15(33)23(40)38-32(28-37-20(14-50-28)27(42)45-9)11-10-17(24-36-19(13-48-24)26(41)44-8)34-22(32)18-12-49-25(35-18)21-16(2)46-31(6,7)39(21)29(43)47-30(3,4)5/h12-16,21-22H,10-11,33H2,1-9H3,(H,38,40)/t15-,16+,21-,22+,32+/m0/s1
• InChIKey: KKZNKJJQZUZXSO-BYBVGFLSSA-N
• XLogP: 4.75
• TPSA: 197.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.92
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S,5R)-4-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 11366190) is tert-butyl (4S,5R)-4-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S,5R)-4-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S,5R)-4-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)c1csc(C2=N[C@H](c3csc([C@@H]4[C@@H](C)OC(C)(C)N4C(=O)OC(C)(C)C)n3)[C@@](NC(=O)[C@H](C)N)(c3nc(C(=O)OC)cs3)CC2)n1.

What is the InChIKey of tert-butyl (4S,5R)-4-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is KKZNKJJQZUZXSO-BYBVGFLSSA-N. The full InChI is InChI=1S/C32H41N7O8S3/c1-15(33)23(40)38-32(28-37-20(14-50-28)27(42)45-9)11-10-17(24-36-19(13-48-24)26(41)44-8)34-22(32)18-12-49-25(35-18)21-16(2)46-31(6,7)39(21)29(43)47-30(3,4)5/h12-16,21-22H,10-11,33H2,1-9H3,(H,38,40)/t15-,16+,21-,22+,32+/m0/s1.

What are the key properties of tert-butyl (4S,5R)-4-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S,5R)-4-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 747.92 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5R)-4-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11366190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).