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

C46H54N8O7 — CID 138592119

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

[1-[(2S)-2-[5-[3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12,12-dimethylbenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 138592119) has the molecular formula C46H54N8O7 and a molecular weight of 830.99 g/mol. Its IUPAC name is [1-[(2S)-2-[5-[3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12,12-dimethylbenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(2S)-2-[5-[3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12,12-dimethylbenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 138592119
• Molecular Formula: C46H54N8O7
• Molecular Weight: 830.99 g/mol
• Exact Mass: 830.41
• IUPAC Name: [1-[(2S)-2-[5-[3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12,12-dimethylbenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4c(ccc3c2)Oc2cc(-c3cnc([C@@H]5CCCN5C(=O)C(NC(=O)O)C(C)C)[nH]3)ccc2C4(C)C)[nH]1)C(C)C
• InChI: InChI=1S/C46H54N8O7/c1-24(2)38(51-44(57)58)42(55)53-18-8-10-33(53)41-48-23-32(50-41)28-13-16-30-36(21-28)61-35-17-14-26-20-27(12-15-29(26)37(35)46(30,5)6)31-22-47-40(49-31)34-11-9-19-54(34)43(56)39(25(3)4)52-45(59)60-7/h12-17,20-25,33-34,38-39,51H,8-11,18-19H2,1-7H3,(H,47,49)(H,48,50)(H,52,59)(H,57,58)/t33-,34-,38?,39?/m0/s1
• InChIKey: APISQCXSEGRZFP-MWLPVWJOSA-N
• XLogP: 8.05
• TPSA: 194.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.99
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-[(2S)-2-[5-[3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12,12-dimethylbenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 138592119) is [1-[(2S)-2-[5-[3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12,12-dimethylbenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

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

The canonical SMILES for [1-[(2S)-2-[5-[3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12,12-dimethylbenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4c(ccc3c2)Oc2cc(-c3cnc([C@@H]5CCCN5C(=O)C(NC(=O)O)C(C)C)[nH]3)ccc2C4(C)C)[nH]1)C(C)C.

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

The InChIKey is APISQCXSEGRZFP-MWLPVWJOSA-N. The full InChI is InChI=1S/C46H54N8O7/c1-24(2)38(51-44(57)58)42(55)53-18-8-10-33(53)41-48-23-32(50-41)28-13-16-30-36(21-28)61-35-17-14-26-20-27(12-15-29(26)37(35)46(30,5)6)31-22-47-40(49-31)34-11-9-19-54(34)43(56)39(25(3)4)52-45(59)60-7/h12-17,20-25,33-34,38-39,51H,8-11,18-19H2,1-7H3,(H,47,49)(H,48,50)(H,52,59)(H,57,58)/t33-,34-,38?,39?/m0/s1.

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

[1-[(2S)-2-[5-[3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12,12-dimethylbenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 830.99 g/mol, XLogP of 8.05, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S)-2-[5-[3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12,12-dimethylbenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 138592119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).