[(2S,3aR,6aR)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamic acid

C52H65N7O8 — CID 155011118

About [(2S,3aR,6aR)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamic acid

[(2S,3aR,6aR)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamic acid (PubChem CID 155011118) has the molecular formula C52H65N7O8 and a molecular weight of 916.13 g/mol. Its IUPAC name is [(2S,3aR,6aR)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3aR,6aR)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamic acid
• PubChem CID: 155011118
• Molecular Formula: C52H65N7O8
• Molecular Weight: 916.13 g/mol
• Exact Mass: 915.49
• IUPAC Name: [(2S,3aR,6aR)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamic acid
• SMILES: CCCCC1(CCCC)c2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)O)C(C)C)[nH]3)ccc2-c2ccc(N(C(=O)O)[C@H]3C[C@H]4CCC[C@H]4N3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc21
• InChI: InChI=1S/C52H65N7O8/c1-6-8-24-52(25-9-7-2)38-27-33(40-30-53-46(54-40)42-19-14-26-57(42)47(60)44(31(3)4)55-49(62)63)20-22-36(38)37-23-21-35(29-39(37)52)58(51(65)66)43-28-34-17-13-18-41(34)59(43)48(61)45(56-50(64)67-5)32-15-11-10-12-16-32/h10-12,15-16,20-23,27,29-31,34,41-45,55H,6-9,13-14,17-19,24-26,28H2,1-5H3,(H,53,54)(H,56,64)(H,62,63)(H,65,66)/t34-,41-,42+,43-,44+,45-/m1/s1
• InChIKey: YEYMFZBPWYIDGC-DFXBZGAHSA-N
• XLogP: 9.99
• TPSA: 197.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.13
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,6aR)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamic acid?

The IUPAC name of [(2S,3aR,6aR)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamic acid (CID 155011118) is [(2S,3aR,6aR)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3aR,6aR)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamic acid?

The canonical SMILES for [(2S,3aR,6aR)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamic acid is CCCCC1(CCCC)c2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)O)C(C)C)[nH]3)ccc2-c2ccc(N(C(=O)O)[C@H]3C[C@H]4CCC[C@H]4N3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc21.

What is the InChIKey of [(2S,3aR,6aR)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamic acid?

The InChIKey is YEYMFZBPWYIDGC-DFXBZGAHSA-N. The full InChI is InChI=1S/C52H65N7O8/c1-6-8-24-52(25-9-7-2)38-27-33(40-30-53-46(54-40)42-19-14-26-57(42)47(60)44(31(3)4)55-49(62)63)20-22-36(38)37-23-21-35(29-39(37)52)58(51(65)66)43-28-34-17-13-18-41(34)59(43)48(61)45(56-50(64)67-5)32-15-11-10-12-16-32/h10-12,15-16,20-23,27,29-31,34,41-45,55H,6-9,13-14,17-19,24-26,28H2,1-5H3,(H,53,54)(H,56,64)(H,62,63)(H,65,66)/t34-,41-,42+,43-,44+,45-/m1/s1.

What are the key properties of [(2S,3aR,6aR)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamic acid?

[(2S,3aR,6aR)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamic acid has a molecular weight of 916.13 g/mol, XLogP of 9.99, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3aR,6aR)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamic acid is sourced from PubChem (CID 155011118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).