[1-[(2R)-2-[5-[9-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-7-oxobenzo[c]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C44H48N8O8 — CID 138592278

About [1-[(2R)-2-[5-[9-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-7-oxobenzo[c]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[(2R)-2-[5-[9-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-7-oxobenzo[c]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 138592278) has the molecular formula C44H48N8O8 and a molecular weight of 816.92 g/mol. Its IUPAC name is [1-[(2R)-2-[5-[9-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-7-oxobenzo[c]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(2R)-2-[5-[9-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-7-oxobenzo[c]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 138592278
• Molecular Formula: C44H48N8O8
• Molecular Weight: 816.92 g/mol
• Exact Mass: 816.36
• IUPAC Name: [1-[(2R)-2-[5-[9-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-7-oxobenzo[c]xanthen-3-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(-c2ccc3oc4c(ccc5cc(-c6cnc([C@H]7CCCN7C(=O)C(NC(=O)O)C(C)C)[nH]6)ccc54)c(=O)c3c2)[nH]1)C(C)C
• InChI: InChI=1S/C44H48N8O8/c1-22(2)35(49-43(56)57)41(54)51-16-6-8-32(51)39-45-20-30(47-39)25-11-13-27-24(18-25)10-14-28-37(53)29-19-26(12-15-34(29)60-38(27)28)31-21-46-40(48-31)33-9-7-17-52(33)42(55)36(23(3)4)50-44(58)59-5/h10-15,18-23,32-33,35-36,49H,6-9,16-17H2,1-5H3,(H,45,47)(H,46,48)(H,50,58)(H,56,57)/t32-,33-,35?,36?/m1/s1
• InChIKey: KRLTYWYEFNNTNO-NVSUAWOLSA-N
• XLogP: 6.88
• TPSA: 215.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.92
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-2-[5-[9-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-7-oxobenzo[c]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[(2R)-2-[5-[9-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-7-oxobenzo[c]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 138592278) is [1-[(2R)-2-[5-[9-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-7-oxobenzo[c]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(2R)-2-[5-[9-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-7-oxobenzo[c]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[(2R)-2-[5-[9-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-7-oxobenzo[c]xanthen-3-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(-c2ccc3oc4c(ccc5cc(-c6cnc([C@H]7CCCN7C(=O)C(NC(=O)O)C(C)C)[nH]6)ccc54)c(=O)c3c2)[nH]1)C(C)C.

What is the InChIKey of [1-[(2R)-2-[5-[9-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-7-oxobenzo[c]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is KRLTYWYEFNNTNO-NVSUAWOLSA-N. The full InChI is InChI=1S/C44H48N8O8/c1-22(2)35(49-43(56)57)41(54)51-16-6-8-32(51)39-45-20-30(47-39)25-11-13-27-24(18-25)10-14-28-37(53)29-19-26(12-15-34(29)60-38(27)28)31-21-46-40(48-31)33-9-7-17-52(33)42(55)36(23(3)4)50-44(58)59-5/h10-15,18-23,32-33,35-36,49H,6-9,16-17H2,1-5H3,(H,45,47)(H,46,48)(H,50,58)(H,56,57)/t32-,33-,35?,36?/m1/s1.

What are the key properties of [1-[(2R)-2-[5-[9-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-7-oxobenzo[c]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[1-[(2R)-2-[5-[9-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-7-oxobenzo[c]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 816.92 g/mol, XLogP of 6.88, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R)-2-[5-[9-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-7-oxobenzo[c]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 138592278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).