[(2R)-1-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C48H58N8O7 — CID 138592116

About [(2R)-1-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2R)-1-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 138592116) has the molecular formula C48H58N8O7 and a molecular weight of 859.04 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-1-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 138592116
• Molecular Formula: C48H58N8O7
• Molecular Weight: 859.04 g/mol
• Exact Mass: 858.44
• IUPAC Name: [(2R)-1-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CCC1(CC)c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)O)C(C)C)[nH]3)cc2Oc2cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3cc21
• InChI: InChI=1S/C48H58N8O7/c1-8-48(9-2)32-17-16-30(35-25-50-43(52-35)36-12-10-18-55(36)44(57)40(26(3)4)53-46(59)60)23-38(32)63-39-22-28-14-15-29(20-31(28)21-33(39)48)34-24-49-42(51-34)37-13-11-19-56(37)45(58)41(27(5)6)54-47(61)62-7/h14-17,20-27,36-37,40-41,53H,8-13,18-19H2,1-7H3,(H,49,51)(H,50,52)(H,54,61)(H,59,60)/t36-,37-,40+,41-/m0/s1
• InChIKey: HKIQXPNSRRNCEI-ZVSPRGLXSA-N
• XLogP: 8.83
• TPSA: 194.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.04
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2R)-1-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 138592116) is [(2R)-1-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2R)-1-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2R)-1-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CCC1(CC)c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)O)C(C)C)[nH]3)cc2Oc2cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3cc21.

What is the InChIKey of [(2R)-1-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is HKIQXPNSRRNCEI-ZVSPRGLXSA-N. The full InChI is InChI=1S/C48H58N8O7/c1-8-48(9-2)32-17-16-30(35-25-50-43(52-35)36-12-10-18-55(36)44(57)40(26(3)4)53-46(59)60)23-38(32)63-39-22-28-14-15-29(20-31(28)21-33(39)48)34-24-49-42(51-34)37-13-11-19-56(37)45(58)41(27(5)6)54-47(61)62-7/h14-17,20-27,36-37,40-41,53H,8-13,18-19H2,1-7H3,(H,49,51)(H,50,52)(H,54,61)(H,59,60)/t36-,37-,40+,41-/m0/s1.

What are the key properties of [(2R)-1-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2R)-1-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 859.04 g/mol, XLogP of 8.83, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 138592116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).