methyl N-[2-[2-[5-[2-[5-[2-[1-[2-cyclohexa-1,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C40H42N10O6S2 — CID 123162096

About methyl N-[2-[2-[5-[2-[5-[2-[1-[2-cyclohexa-1,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[5-[2-[5-[2-[1-[2-cyclohexa-1,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123162096) has the molecular formula C40H42N10O6S2 and a molecular weight of 822.97 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[2-[5-[2-[1-[2-cyclohexa-1,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[2-[5-[2-[1-[2-cyclohexa-1,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 123162096
• Molecular Formula: C40H42N10O6S2
• Molecular Weight: 822.97 g/mol
• Exact Mass: 822.27
• IUPAC Name: methyl N-[2-[2-[5-[2-[5-[2-[1-[2-cyclohexa-1,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cnc(-c3ncc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)c5ccccc5)[nH]4)s3)s2)[nH]1)C1=CCCC=C1
• InChI: InChI=1S/C40H42N10O6S2/c1-55-39(53)47-31(23-11-5-3-6-12-23)37(51)49-17-9-15-27(49)33-41-19-25(45-33)29-21-43-35(57-29)36-44-22-30(58-36)26-20-42-34(46-26)28-16-10-18-50(28)38(52)32(48-40(54)56-2)24-13-7-4-8-14-24/h3,5-7,11-14,19-22,27-28,31-32H,4,8-10,15-18H2,1-2H3,(H,41,45)(H,42,46)(H,47,53)(H,48,54)
• InChIKey: VYVPOIFXMGOEBU-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 200.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.97
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[2-[5-[2-[1-[2-cyclohexa-1,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[2-[5-[2-[1-[2-cyclohexa-1,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 123162096) is methyl N-[2-[2-[5-[2-[5-[2-[1-[2-cyclohexa-1,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[2-[5-[2-[1-[2-cyclohexa-1,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[2-[5-[2-[1-[2-cyclohexa-1,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cnc(-c3ncc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)c5ccccc5)[nH]4)s3)s2)[nH]1)C1=CCCC=C1.

What is the InChIKey of methyl N-[2-[2-[5-[2-[5-[2-[1-[2-cyclohexa-1,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is VYVPOIFXMGOEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N10O6S2/c1-55-39(53)47-31(23-11-5-3-6-12-23)37(51)49-17-9-15-27(49)33-41-19-25(45-33)29-21-43-35(57-29)36-44-22-30(58-36)26-20-42-34(46-26)28-16-10-18-50(28)38(52)32(48-40(54)56-2)24-13-7-4-8-14-24/h3,5-7,11-14,19-22,27-28,31-32H,4,8-10,15-18H2,1-2H3,(H,41,45)(H,42,46)(H,47,53)(H,48,54).

What are the key properties of methyl N-[2-[2-[5-[2-[5-[2-[1-[2-cyclohexa-1,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[2-[5-[2-[5-[2-[1-[2-cyclohexa-1,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 822.97 g/mol, XLogP of 6.47, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[2-[5-[2-[1-[2-cyclohexa-1,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123162096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).