1,3-thiazol-5-ylmethyl (2S,3S,5S)-5-amino-2-benzyl-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-6-phenyl-3-(1-phosphonooxyethoxy)hexanoate

C39H53N6O9PS2 — CID 89395888

About 1,3-thiazol-5-ylmethyl (2S,3S,5S)-5-amino-2-benzyl-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-6-phenyl-3-(1-phosphonooxyethoxy)hexanoate

1,3-thiazol-5-ylmethyl (2S,3S,5S)-5-amino-2-benzyl-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-6-phenyl-3-(1-phosphonooxyethoxy)hexanoate (PubChem CID 89395888) has the molecular formula C39H53N6O9PS2 and a molecular weight of 844.99 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl (2S,3S,5S)-5-amino-2-benzyl-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-6-phenyl-3-(1-phosphonooxyethoxy)hexanoate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl (2S,3S,5S)-5-amino-2-benzyl-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-6-phenyl-3-(1-phosphonooxyethoxy)hexanoate
• PubChem CID: 89395888
• Molecular Formula: C39H53N6O9PS2
• Molecular Weight: 844.99 g/mol
• Exact Mass: 844.31
• IUPAC Name: 1,3-thiazol-5-ylmethyl (2S,3S,5S)-5-amino-2-benzyl-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-6-phenyl-3-(1-phosphonooxyethoxy)hexanoate
• SMILES: CC(O[C@@H](C[C@](N)(Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)[C@H](Cc1ccccc1)C(=O)OCc1cncs1)OP(=O)(O)O
• InChI: InChI=1S/C39H53N6O9PS2/c1-25(2)34(43-38(48)45(6)21-30-23-56-36(42-30)26(3)4)35(46)44-39(40,18-29-15-11-8-12-16-29)19-33(53-27(5)54-55(49,50)51)32(17-28-13-9-7-10-14-28)37(47)52-22-31-20-41-24-57-31/h7-16,20,23-27,32-34H,17-19,21-22,40H2,1-6H3,(H,43,48)(H,44,46)(H2,49,50,51)/t27?,32-,33-,34-,39-/m0/s1
• InChIKey: PYVQYESVWFDODY-SWKLUERISA-N
• XLogP: 5.74
• TPSA: 215.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.99
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 (2S,3S,5S)-5-amino-2-benzyl-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-6-phenyl-3-(1-phosphonooxyethoxy)hexanoate?

The IUPAC name of 1,3-thiazol-5-ylmethyl (2S,3S,5S)-5-amino-2-benzyl-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-6-phenyl-3-(1-phosphonooxyethoxy)hexanoate (CID 89395888) is 1,3-thiazol-5-ylmethyl (2S,3S,5S)-5-amino-2-benzyl-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-6-phenyl-3-(1-phosphonooxyethoxy)hexanoate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl (2S,3S,5S)-5-amino-2-benzyl-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-6-phenyl-3-(1-phosphonooxyethoxy)hexanoate is CC(O[C@@H](C[C@](N)(Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)[C@H](Cc1ccccc1)C(=O)OCc1cncs1)OP(=O)(O)O.

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

The InChIKey is PYVQYESVWFDODY-SWKLUERISA-N. The full InChI is InChI=1S/C39H53N6O9PS2/c1-25(2)34(43-38(48)45(6)21-30-23-56-36(42-30)26(3)4)35(46)44-39(40,18-29-15-11-8-12-16-29)19-33(53-27(5)54-55(49,50)51)32(17-28-13-9-7-10-14-28)37(47)52-22-31-20-41-24-57-31/h7-16,20,23-27,32-34H,17-19,21-22,40H2,1-6H3,(H,43,48)(H,44,46)(H2,49,50,51)/t27?,32-,33-,34-,39-/m0/s1.

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

1,3-thiazol-5-ylmethyl (2S,3S,5S)-5-amino-2-benzyl-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-6-phenyl-3-(1-phosphonooxyethoxy)hexanoate has a molecular weight of 844.99 g/mol, XLogP of 5.74, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl (2S,3S,5S)-5-amino-2-benzyl-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-6-phenyl-3-(1-phosphonooxyethoxy)hexanoate is sourced from PubChem (CID 89395888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).