N-[(4bR,9bR)-1-amino-7-[3-[[5-[[1-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamoyl]-4-methyl-1H-pyrrol-2-yl]sulfonyl]-1-cyclopropylpropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide

C52H49N7O11S — CID 166807736

About N-[(4bR,9bR)-1-amino-7-[3-[[5-[[1-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamoyl]-4-methyl-1H-pyrrol-2-yl]sulfonyl]-1-cyclopropylpropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide

N-[(4bR,9bR)-1-amino-7-[3-[[5-[[1-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamoyl]-4-methyl-1H-pyrrol-2-yl]sulfonyl]-1-cyclopropylpropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide (PubChem CID 166807736) has the molecular formula C52H49N7O11S and a molecular weight of 980.07 g/mol. Its IUPAC name is N-[(4bR,9bR)-1-amino-7-[3-[[5-[[1-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamoyl]-4-methyl-1H-pyrrol-2-yl]sulfonyl]-1-cyclopropylpropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4bR,9bR)-1-amino-7-[3-[[5-[[1-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamoyl]-4-methyl-1H-pyrrol-2-yl]sulfonyl]-1-cyclopropylpropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide
• PubChem CID: 166807736
• Molecular Formula: C52H49N7O11S
• Molecular Weight: 980.07 g/mol
• Exact Mass: 979.32
• IUPAC Name: N-[(4bR,9bR)-1-amino-7-[3-[[5-[[1-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamoyl]-4-methyl-1H-pyrrol-2-yl]sulfonyl]-1-cyclopropylpropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide
• SMILES: Cc1cc(S(=O)(=O)CCC(c2ccc3c(c2)O[C@]2(O)c4cccc(N)c4C(=O)[C@]32NC(=O)c2[nH]c(=O)n(C)c2C)C2CC2)[nH]c1C(=O)NC12C(=O)c3c(N)cccc3C1(O)Oc1cc([C@H]3C[C@H]3C)ccc12
• InChI: InChI=1S/C52H49N7O11S/c1-23-19-30(23)28-14-16-32-38(22-28)70-51(65)33-7-5-9-35(53)40(33)44(60)49(32,51)57-46(62)42-24(2)20-39(55-42)71(67,68)18-17-29(26-11-12-26)27-13-15-31-37(21-27)69-52(66)34-8-6-10-36(54)41(34)45(61)50(31,52)58-47(63)43-25(3)59(4)48(64)56-43/h5-10,13-16,20-23,26,29-30,55,65-66H,11-12,17-19,53-54H2,1-4H3,(H,56,64)(H,57,62)(H,58,63)/t23-,29?,30+,49?,50-,51?,52-/m1/s1
• InChIKey: BVRNXNMGXQQSPU-GJEDMQOASA-N
• XLogP: 4.42
• TPSA: 291.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.07
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4bR,9bR)-1-amino-7-[3-[[5-[[1-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamoyl]-4-methyl-1H-pyrrol-2-yl]sulfonyl]-1-cyclopropylpropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide?

The IUPAC name of N-[(4bR,9bR)-1-amino-7-[3-[[5-[[1-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamoyl]-4-methyl-1H-pyrrol-2-yl]sulfonyl]-1-cyclopropylpropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide (CID 166807736) is N-[(4bR,9bR)-1-amino-7-[3-[[5-[[1-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamoyl]-4-methyl-1H-pyrrol-2-yl]sulfonyl]-1-cyclopropylpropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide.

What is the SMILES notation for N-[(4bR,9bR)-1-amino-7-[3-[[5-[[1-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamoyl]-4-methyl-1H-pyrrol-2-yl]sulfonyl]-1-cyclopropylpropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide?

The canonical SMILES for N-[(4bR,9bR)-1-amino-7-[3-[[5-[[1-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamoyl]-4-methyl-1H-pyrrol-2-yl]sulfonyl]-1-cyclopropylpropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide is Cc1cc(S(=O)(=O)CCC(c2ccc3c(c2)O[C@]2(O)c4cccc(N)c4C(=O)[C@]32NC(=O)c2[nH]c(=O)n(C)c2C)C2CC2)[nH]c1C(=O)NC12C(=O)c3c(N)cccc3C1(O)Oc1cc([C@H]3C[C@H]3C)ccc12.

What is the InChIKey of N-[(4bR,9bR)-1-amino-7-[3-[[5-[[1-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamoyl]-4-methyl-1H-pyrrol-2-yl]sulfonyl]-1-cyclopropylpropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide?

The InChIKey is BVRNXNMGXQQSPU-GJEDMQOASA-N. The full InChI is InChI=1S/C52H49N7O11S/c1-23-19-30(23)28-14-16-32-38(22-28)70-51(65)33-7-5-9-35(53)40(33)44(60)49(32,51)57-46(62)42-24(2)20-39(55-42)71(67,68)18-17-29(26-11-12-26)27-13-15-31-37(21-27)69-52(66)34-8-6-10-36(54)41(34)45(61)50(31,52)58-47(63)43-25(3)59(4)48(64)56-43/h5-10,13-16,20-23,26,29-30,55,65-66H,11-12,17-19,53-54H2,1-4H3,(H,56,64)(H,57,62)(H,58,63)/t23-,29?,30+,49?,50-,51?,52-/m1/s1.

What are the key properties of N-[(4bR,9bR)-1-amino-7-[3-[[5-[[1-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamoyl]-4-methyl-1H-pyrrol-2-yl]sulfonyl]-1-cyclopropylpropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide?

N-[(4bR,9bR)-1-amino-7-[3-[[5-[[1-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamoyl]-4-methyl-1H-pyrrol-2-yl]sulfonyl]-1-cyclopropylpropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide has a molecular weight of 980.07 g/mol, XLogP of 4.42, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4bR,9bR)-1-amino-7-[3-[[5-[[1-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamoyl]-4-methyl-1H-pyrrol-2-yl]sulfonyl]-1-cyclopropylpropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide is sourced from PubChem (CID 166807736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).