1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate

C58H61N7O4S2 — CID 58416877

About 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate (PubChem CID 58416877) has the molecular formula C58H61N7O4S2 and a molecular weight of 984.31 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate
• PubChem CID: 58416877
• Molecular Formula: C58H61N7O4S2
• Molecular Weight: 984.31 g/mol
• Exact Mass: 983.42
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)C[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
• InChI: InChI=1S/C58H61N7O4S2/c1-42(2)55-61-51(39-70-55)36-64(3)56(67)63-53(34-50-37-65(40-60-50)58(46-23-13-6-14-24-46,47-25-15-7-16-26-47)48-27-17-8-18-28-48)54(66)33-45(31-43-19-9-4-10-20-43)29-30-49(32-44-21-11-5-12-22-44)62-57(68)69-38-52-35-59-41-71-52/h4-28,35,37,39-42,45,49,53H,29-34,36,38H2,1-3H3,(H,62,68)(H,63,67)/t45-,49-,53+/m1/s1
• InChIKey: LYQCRNBQAKSYOI-CACXEZLHSA-N
• XLogP: 11.65
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.31
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate (CID 58416877) is 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)C[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate?

The InChIKey is LYQCRNBQAKSYOI-CACXEZLHSA-N. The full InChI is InChI=1S/C58H61N7O4S2/c1-42(2)55-61-51(39-70-55)36-64(3)56(67)63-53(34-50-37-65(40-60-50)58(46-23-13-6-14-24-46,47-25-15-7-16-26-47)48-27-17-8-18-28-48)54(66)33-45(31-43-19-9-4-10-20-43)29-30-49(32-44-21-11-5-12-22-44)62-57(68)69-38-52-35-59-41-71-52/h4-28,35,37,39-42,45,49,53H,29-34,36,38H2,1-3H3,(H,62,68)(H,63,67)/t45-,49-,53+/m1/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate has a molecular weight of 984.31 g/mol, XLogP of 11.65, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate is sourced from PubChem (CID 58416877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).