methyl N-[(1R)-2-[(8S)-8-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dipropylfluoren-2-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate

C50H61N7O9 — CID 155005344

About methyl N-[(1R)-2-[(8S)-8-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dipropylfluoren-2-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(8S)-8-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dipropylfluoren-2-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 155005344) has the molecular formula C50H61N7O9 and a molecular weight of 904.08 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(8S)-8-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dipropylfluoren-2-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(8S)-8-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dipropylfluoren-2-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 155005344
• Molecular Formula: C50H61N7O9
• Molecular Weight: 904.08 g/mol
• Exact Mass: 903.45
• IUPAC Name: methyl N-[(1R)-2-[(8S)-8-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dipropylfluoren-2-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCC1(CCC)c2cc(NC(=O)[C@@H]3CC4(CN3C(=O)[C@H](NC(=O)OC)c3ccccc3)OCCO4)ccc2-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc21
• InChI: InChI=1S/C50H61N7O9/c1-7-20-49(21-8-2)36-25-32(38-28-51-43(53-38)39-15-12-22-56(39)45(59)41(30(3)4)54-47(61)63-5)16-18-34(36)35-19-17-33(26-37(35)49)52-44(58)40-27-50(65-23-24-66-50)29-57(40)46(60)42(55-48(62)64-6)31-13-10-9-11-14-31/h9-11,13-14,16-19,25-26,28,30,39-42H,7-8,12,15,20-24,27,29H2,1-6H3,(H,51,53)(H,52,58)(H,54,61)(H,55,62)/t39-,40-,41-,42+/m0/s1
• InChIKey: NXHRJNIJKGXVBK-QSJDGAHRSA-N
• XLogP: 7.37
• TPSA: 193.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.08
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(8S)-8-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dipropylfluoren-2-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(8S)-8-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dipropylfluoren-2-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate (CID 155005344) is methyl N-[(1R)-2-[(8S)-8-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dipropylfluoren-2-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(8S)-8-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dipropylfluoren-2-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(8S)-8-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dipropylfluoren-2-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate is CCCC1(CCC)c2cc(NC(=O)[C@@H]3CC4(CN3C(=O)[C@H](NC(=O)OC)c3ccccc3)OCCO4)ccc2-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc21.

What is the InChIKey of methyl N-[(1R)-2-[(8S)-8-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dipropylfluoren-2-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is NXHRJNIJKGXVBK-QSJDGAHRSA-N. The full InChI is InChI=1S/C50H61N7O9/c1-7-20-49(21-8-2)36-25-32(38-28-51-43(53-38)39-15-12-22-56(39)45(59)41(30(3)4)54-47(61)63-5)16-18-34(36)35-19-17-33(26-37(35)49)52-44(58)40-27-50(65-23-24-66-50)29-57(40)46(60)42(55-48(62)64-6)31-13-10-9-11-14-31/h9-11,13-14,16-19,25-26,28,30,39-42H,7-8,12,15,20-24,27,29H2,1-6H3,(H,51,53)(H,52,58)(H,54,61)(H,55,62)/t39-,40-,41-,42+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(8S)-8-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dipropylfluoren-2-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(8S)-8-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dipropylfluoren-2-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 904.08 g/mol, XLogP of 7.37, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(8S)-8-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dipropylfluoren-2-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 155005344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).