methyl N-[1-[2-[5-[4-[3-(1H-imidazol-5-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane

C42H58N8O6S — CID 144904671

About methyl N-[1-[2-[5-[4-[3-(1H-imidazol-5-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane

methyl N-[1-[2-[5-[4-[3-(1H-imidazol-5-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane (PubChem CID 144904671) has the molecular formula C42H58N8O6S and a molecular weight of 803.04 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[3-(1H-imidazol-5-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[3-(1H-imidazol-5-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane
• PubChem CID: 144904671
• Molecular Formula: C42H58N8O6S
• Molecular Weight: 803.04 g/mol
• Exact Mass: 802.42
• IUPAC Name: methyl N-[1-[2-[5-[4-[3-(1H-imidazol-5-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane
• SMILES: CCC.COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3sc(-c4cnc[nH]4)c4c3CCCC4)cc2)[nH]1)C(C)C.COC(=O)NCC(=O)N1CCCC1
• InChI: InChI=1S/C31H36N6O3S.C8H14N2O3.C3H8/c1-18(2)26(36-31(39)40-3)30(38)37-14-6-9-25(37)29-33-16-23(35-29)19-10-12-20(13-11-19)27-21-7-4-5-8-22(21)28(41-27)24-15-32-17-34-24;1-13-8(12)9-6-7(11)10-4-2-3-5-10;1-3-2/h10-13,15-18,25-26H,4-9,14H2,1-3H3,(H,32,34)(H,33,35)(H,36,39);2-6H2,1H3,(H,9,12);3H2,1-2H3
• InChIKey: UMGFLSBNVIDHTH-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.04
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[3-(1H-imidazol-5-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane?

The IUPAC name of methyl N-[1-[2-[5-[4-[3-(1H-imidazol-5-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane (CID 144904671) is methyl N-[1-[2-[5-[4-[3-(1H-imidazol-5-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane.

What is the SMILES notation for methyl N-[1-[2-[5-[4-[3-(1H-imidazol-5-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane?

The canonical SMILES for methyl N-[1-[2-[5-[4-[3-(1H-imidazol-5-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane is CCC.COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3sc(-c4cnc[nH]4)c4c3CCCC4)cc2)[nH]1)C(C)C.COC(=O)NCC(=O)N1CCCC1.

What is the InChIKey of methyl N-[1-[2-[5-[4-[3-(1H-imidazol-5-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane?

The InChIKey is UMGFLSBNVIDHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3S.C8H14N2O3.C3H8/c1-18(2)26(36-31(39)40-3)30(38)37-14-6-9-25(37)29-33-16-23(35-29)19-10-12-20(13-11-19)27-21-7-4-5-8-22(21)28(41-27)24-15-32-17-34-24;1-13-8(12)9-6-7(11)10-4-2-3-5-10;1-3-2/h10-13,15-18,25-26H,4-9,14H2,1-3H3,(H,32,34)(H,33,35)(H,36,39);2-6H2,1H3,(H,9,12);3H2,1-2H3.

What are the key properties of methyl N-[1-[2-[5-[4-[3-(1H-imidazol-5-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane?

methyl N-[1-[2-[5-[4-[3-(1H-imidazol-5-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane has a molecular weight of 803.04 g/mol, XLogP of 7.50, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[3-(1H-imidazol-5-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane is sourced from PubChem (CID 144904671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).