methyl N-[1-[(2S)-2-[5-[4-[5-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane

C43H56N8O6S — CID 144563530

About methyl N-[1-[(2S)-2-[5-[4-[5-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane

methyl N-[1-[(2S)-2-[5-[4-[5-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane (PubChem CID 144563530) has the molecular formula C43H56N8O6S and a molecular weight of 813.04 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[4-[5-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[4-[5-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane
• PubChem CID: 144563530
• Molecular Formula: C43H56N8O6S
• Molecular Weight: 813.04 g/mol
• Exact Mass: 812.40
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[4-[5-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane
• SMILES: CCC.COC(=O)NCC(=O)N1CCCC1c1ncc(-c2sc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)c3c2C2CCC3C2)[nH]1
• InChI: InChI=1S/C40H48N8O6S.C3H8/c1-21(2)33(46-40(52)54-4)38(50)48-16-6-8-29(48)37-41-18-26(44-37)22-9-11-23(12-10-22)34-31-24-13-14-25(17-24)32(31)35(55-34)27-19-42-36(45-27)28-7-5-15-47(28)30(49)20-43-39(51)53-3;1-3-2/h9-12,18-19,21,24-25,28-29,33H,5-8,13-17,20H2,1-4H3,(H,41,44)(H,42,45)(H,43,51)(H,46,52);3H2,1-2H3/t24?,25?,28?,29-,33?;/m0./s1
• InChIKey: VJDMBUOZAFTCSI-BWRSKUNESA-N
• XLogP: 8.04
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.04
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[5-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[5-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane (CID 144563530) is methyl N-[1-[(2S)-2-[5-[4-[5-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[4-[5-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[4-[5-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane is CCC.COC(=O)NCC(=O)N1CCCC1c1ncc(-c2sc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)c3c2C2CCC3C2)[nH]1.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[4-[5-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane?

The InChIKey is VJDMBUOZAFTCSI-BWRSKUNESA-N. The full InChI is InChI=1S/C40H48N8O6S.C3H8/c1-21(2)33(46-40(52)54-4)38(50)48-16-6-8-29(48)37-41-18-26(44-37)22-9-11-23(12-10-22)34-31-24-13-14-25(17-24)32(31)35(55-34)27-19-42-36(45-27)28-7-5-15-47(28)30(49)20-43-39(51)53-3;1-3-2/h9-12,18-19,21,24-25,28-29,33H,5-8,13-17,20H2,1-4H3,(H,41,44)(H,42,45)(H,43,51)(H,46,52);3H2,1-2H3/t24?,25?,28?,29-,33?;/m0./s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[4-[5-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane?

methyl N-[1-[(2S)-2-[5-[4-[5-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane has a molecular weight of 813.04 g/mol, XLogP of 8.04, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[4-[5-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane is sourced from PubChem (CID 144563530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).