methyl N-[(1R)-2-[(4R)-4-[5-[4-[4-[2-[(4R)-3-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]carbamate

C44H42N8O6S2 — CID 59668720

About methyl N-[(1R)-2-[(4R)-4-[5-[4-[4-[2-[(4R)-3-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(4R)-4-[5-[4-[4-[2-[(4R)-3-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 59668720) has the molecular formula C44H42N8O6S2 and a molecular weight of 843.00 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(4R)-4-[5-[4-[4-[2-[(4R)-3-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(4R)-4-[5-[4-[4-[2-[(4R)-3-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 59668720
• Molecular Formula: C44H42N8O6S2
• Molecular Weight: 843.00 g/mol
• Exact Mass: 842.27
• IUPAC Name: methyl N-[(1R)-2-[(4R)-4-[5-[4-[4-[2-[(4R)-3-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CSC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CSCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C44H42N8O6S2/c1-57-43(55)49-37(31-9-5-3-6-10-31)41(53)51-25-59-23-35(51)39-45-21-33(47-39)29-17-13-27(14-18-29)28-15-19-30(20-16-28)34-22-46-40(48-34)36-24-60-26-52(36)42(54)38(50-44(56)58-2)32-11-7-4-8-12-32/h3-22,35-38H,23-26H2,1-2H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t35-,36-,37+,38+/m0/s1
• InChIKey: OIATWJGQIQZWQN-CDBYGCFJSA-N
• XLogP: 7.48
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.00
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(4R)-4-[5-[4-[4-[2-[(4R)-3-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(4R)-4-[5-[4-[4-[2-[(4R)-3-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]carbamate (CID 59668720) is methyl N-[(1R)-2-[(4R)-4-[5-[4-[4-[2-[(4R)-3-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(4R)-4-[5-[4-[4-[2-[(4R)-3-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(4R)-4-[5-[4-[4-[2-[(4R)-3-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CSC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CSCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(4R)-4-[5-[4-[4-[2-[(4R)-3-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is OIATWJGQIQZWQN-CDBYGCFJSA-N. The full InChI is InChI=1S/C44H42N8O6S2/c1-57-43(55)49-37(31-9-5-3-6-10-31)41(53)51-25-59-23-35(51)39-45-21-33(47-39)29-17-13-27(14-18-29)28-15-19-30(20-16-28)34-22-46-40(48-34)36-24-60-26-52(36)42(54)38(50-44(56)58-2)32-11-7-4-8-12-32/h3-22,35-38H,23-26H2,1-2H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t35-,36-,37+,38+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(4R)-4-[5-[4-[4-[2-[(4R)-3-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(4R)-4-[5-[4-[4-[2-[(4R)-3-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 843.00 g/mol, XLogP of 7.48, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(4R)-4-[5-[4-[4-[2-[(4R)-3-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 59668720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).