methyl N-[1-[(2S)-2-[5-[4-[8-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C64H70N8O6 — CID 155249155

About methyl N-[1-[(2S)-2-[5-[4-[8-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[4-[8-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 155249155) has the molecular formula C64H70N8O6 and a molecular weight of 1047.31 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[4-[8-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[4-[8-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 155249155
• Molecular Formula: C64H70N8O6
• Molecular Weight: 1047.31 g/mol
• Exact Mass: 1046.54
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[4-[8-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: COC(=O)NC(Cc1ccccc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3c4c(c(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)C(Cc7ccccc7)NC(=O)OC)[nH]6)cc5)c5c3C(C)(C)CC5)C(C)(C)CC4)cc2)[nH]1
• InChI: InChI=1S/C64H70N8O6/c1-63(2)31-29-45-54(44-27-23-42(24-28-44)50-38-66-58(68-50)52-20-14-34-72(52)60(74)48(70-62(76)78-6)36-40-17-11-8-12-18-40)56-46(30-32-64(56,3)4)53(55(45)63)43-25-21-41(22-26-43)49-37-65-57(67-49)51-19-13-33-71(51)59(73)47(69-61(75)77-5)35-39-15-9-7-10-16-39/h7-12,15-18,21-28,37-38,47-48,51-52H,13-14,19-20,29-36H2,1-6H3,(H,65,67)(H,66,68)(H,69,75)(H,70,76)/t47?,48?,51-,52-/m0/s1
• InChIKey: IXRHLRDDRVFSPL-ZQNKQSJCSA-N
• XLogP: 11.51
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.31
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[8-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[8-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 155249155) is methyl N-[1-[(2S)-2-[5-[4-[8-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[4-[8-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[4-[8-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is COC(=O)NC(Cc1ccccc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3c4c(c(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)C(Cc7ccccc7)NC(=O)OC)[nH]6)cc5)c5c3C(C)(C)CC5)C(C)(C)CC4)cc2)[nH]1.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[4-[8-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is IXRHLRDDRVFSPL-ZQNKQSJCSA-N. The full InChI is InChI=1S/C64H70N8O6/c1-63(2)31-29-45-54(44-27-23-42(24-28-44)50-38-66-58(68-50)52-20-14-34-72(52)60(74)48(70-62(76)78-6)36-40-17-11-8-12-18-40)56-46(30-32-64(56,3)4)53(55(45)63)43-25-21-41(22-26-43)49-37-65-57(67-49)51-19-13-33-71(51)59(73)47(69-61(75)77-5)35-39-15-9-7-10-16-39/h7-12,15-18,21-28,37-38,47-48,51-52H,13-14,19-20,29-36H2,1-6H3,(H,65,67)(H,66,68)(H,69,75)(H,70,76)/t47?,48?,51-,52-/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[4-[8-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[4-[8-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 1047.31 g/mol, XLogP of 11.51, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[4-[8-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 155249155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).