1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-(2-propan-2-yl-1,3-thiazol-4-yl)carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-3-(1-phosphonooxyethoxy)hexan-2-yl]carbamate

C38H51N6O9PS2 — CID 67235384

About 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-(2-propan-2-yl-1,3-thiazol-4-yl)carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-3-(1-phosphonooxyethoxy)hexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-(2-propan-2-yl-1,3-thiazol-4-yl)carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-3-(1-phosphonooxyethoxy)hexan-2-yl]carbamate (PubChem CID 67235384) has the molecular formula C38H51N6O9PS2 and a molecular weight of 830.97 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-(2-propan-2-yl-1,3-thiazol-4-yl)carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-3-(1-phosphonooxyethoxy)hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-(2-propan-2-yl-1,3-thiazol-4-yl)carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-3-(1-phosphonooxyethoxy)hexan-2-yl]carbamate
• PubChem CID: 67235384
• Molecular Formula: C38H51N6O9PS2
• Molecular Weight: 830.97 g/mol
• Exact Mass: 830.29
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-(2-propan-2-yl-1,3-thiazol-4-yl)carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-3-(1-phosphonooxyethoxy)hexan-2-yl]carbamate
• SMILES: CC(O[C@@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)c1csc(C(C)C)n1)C(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)OP(=O)(O)O
• InChI: InChI=1S/C38H51N6O9PS2/c1-24(2)34(43-37(46)44(6)33-22-55-36(42-33)25(3)4)35(45)40-29(17-27-13-9-7-10-14-27)19-32(52-26(5)53-54(48,49)50)31(18-28-15-11-8-12-16-28)41-38(47)51-21-30-20-39-23-56-30/h7-16,20,22-26,29,31-32,34H,17-19,21H2,1-6H3,(H,40,45)(H,41,47)(H,43,46)(H2,48,49,50)/t26?,29-,31-,32-,34-/m0/s1
• InChIKey: SYLSYYYAUAOKEP-LGOOWWLKSA-N
• XLogP: 6.39
• TPSA: 201.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.97
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-(2-propan-2-yl-1,3-thiazol-4-yl)carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-3-(1-phosphonooxyethoxy)hexan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-(2-propan-2-yl-1,3-thiazol-4-yl)carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-3-(1-phosphonooxyethoxy)hexan-2-yl]carbamate (CID 67235384) is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-(2-propan-2-yl-1,3-thiazol-4-yl)carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-3-(1-phosphonooxyethoxy)hexan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-(2-propan-2-yl-1,3-thiazol-4-yl)carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-3-(1-phosphonooxyethoxy)hexan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-(2-propan-2-yl-1,3-thiazol-4-yl)carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-3-(1-phosphonooxyethoxy)hexan-2-yl]carbamate is CC(O[C@@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)c1csc(C(C)C)n1)C(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)OP(=O)(O)O.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-(2-propan-2-yl-1,3-thiazol-4-yl)carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-3-(1-phosphonooxyethoxy)hexan-2-yl]carbamate?

The InChIKey is SYLSYYYAUAOKEP-LGOOWWLKSA-N. The full InChI is InChI=1S/C38H51N6O9PS2/c1-24(2)34(43-37(46)44(6)33-22-55-36(42-33)25(3)4)35(45)40-29(17-27-13-9-7-10-14-27)19-32(52-26(5)53-54(48,49)50)31(18-28-15-11-8-12-16-28)41-38(47)51-21-30-20-39-23-56-30/h7-16,20,22-26,29,31-32,34H,17-19,21H2,1-6H3,(H,40,45)(H,41,47)(H,43,46)(H2,48,49,50)/t26?,29-,31-,32-,34-/m0/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-(2-propan-2-yl-1,3-thiazol-4-yl)carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-3-(1-phosphonooxyethoxy)hexan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-(2-propan-2-yl-1,3-thiazol-4-yl)carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-3-(1-phosphonooxyethoxy)hexan-2-yl]carbamate has a molecular weight of 830.97 g/mol, XLogP of 6.39, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-(2-propan-2-yl-1,3-thiazol-4-yl)carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-3-(1-phosphonooxyethoxy)hexan-2-yl]carbamate is sourced from PubChem (CID 67235384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).