tetrakis((3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide);(2R,3R)-2,3-dihydroxy-4-oxopentanoic acid;methane;4-methylbenzenesulfonic acid;3-oxobutanoic acid

C121H154Cl4N20O27S — CID 157206050

About tetrakis((3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide);(2R,3R)-2,3-dihydroxy-4-oxopentanoic acid;methane;4-methylbenzenesulfonic acid;3-oxobutanoic acid

tetrakis((3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide);(2R,3R)-2,3-dihydroxy-4-oxopentanoic acid;methane;4-methylbenzenesulfonic acid;3-oxobutanoic acid (PubChem CID 157206050) has the molecular formula C121H154Cl4N20O27S and a molecular weight of 2494.55 g/mol. Its IUPAC name is tetrakis((3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide);(2R,3R)-2,3-dihydroxy-4-oxopentanoic acid;methane;4-methylbenzenesulfonic acid;3-oxobutanoic acid.

Molecular Properties

• Compound Name: tetrakis((3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide);(2R,3R)-2,3-dihydroxy-4-oxopentanoic acid;methane;4-methylbenzenesulfonic acid;3-oxobutanoic acid
• PubChem CID: 157206050
• Molecular Formula: C121H154Cl4N20O27S
• Molecular Weight: 2494.55 g/mol
• Exact Mass: 2490.98
• IUPAC Name: tetrakis((3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide);(2R,3R)-2,3-dihydroxy-4-oxopentanoic acid;methane;4-methylbenzenesulfonic acid;3-oxobutanoic acid
• SMILES: C.CC(=O)CC(=O)O.CC(=O)[C@H](O)[C@@H](O)C(=O)O.C[C@@H]1CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C[C@H](C)O1.C[C@@H]1CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C[C@H](C)O1.C[C@@H]1CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C[C@H](C)O1.C[C@@H]1CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C[C@H](C)O1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/4C26H32ClN5O4.C7H8O3S.C5H8O5.C4H6O3.CH4/c4*1-15-10-31(11-16(2)36-15)23(33)12-32-14-26(3,4)35-13-22(32)25(34)30-20-8-17(27)7-19-18-5-6-28-9-21(18)29-24(19)20;1-6-2-4-7(5-3-6)11(8,9)10;1-2(6)3(7)4(8)5(9)10;1-3(5)2-4(6)7;/h4*5-9,15-16,22,29H,10-14H2,1-4H3,(H,30,34);2-5H,1H3,(H,8,9,10);3-4,7-8H,1H3,(H,9,10);2H2,1H3,(H,6,7);1H4/t4*15-,16+,22-;;3-,4+;;/m0000.0../s1
• InChIKey: MBUSYXLSULOZPD-CEJLDDCWSA-N
• XLogP: 14.00
• TPSA: 602.73 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2494.55
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis((3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide);(2R,3R)-2,3-dihydroxy-4-oxopentanoic acid;methane;4-methylbenzenesulfonic acid;3-oxobutanoic acid?

The IUPAC name of tetrakis((3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide);(2R,3R)-2,3-dihydroxy-4-oxopentanoic acid;methane;4-methylbenzenesulfonic acid;3-oxobutanoic acid (CID 157206050) is tetrakis((3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide);(2R,3R)-2,3-dihydroxy-4-oxopentanoic acid;methane;4-methylbenzenesulfonic acid;3-oxobutanoic acid.

What is the SMILES notation for tetrakis((3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide);(2R,3R)-2,3-dihydroxy-4-oxopentanoic acid;methane;4-methylbenzenesulfonic acid;3-oxobutanoic acid?

The canonical SMILES for tetrakis((3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide);(2R,3R)-2,3-dihydroxy-4-oxopentanoic acid;methane;4-methylbenzenesulfonic acid;3-oxobutanoic acid is C.CC(=O)CC(=O)O.CC(=O)[C@H](O)[C@@H](O)C(=O)O.C[C@@H]1CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C[C@H](C)O1.C[C@@H]1CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C[C@H](C)O1.C[C@@H]1CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C[C@H](C)O1.C[C@@H]1CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C[C@H](C)O1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of tetrakis((3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide);(2R,3R)-2,3-dihydroxy-4-oxopentanoic acid;methane;4-methylbenzenesulfonic acid;3-oxobutanoic acid?

The InChIKey is MBUSYXLSULOZPD-CEJLDDCWSA-N. The full InChI is InChI=1S/4C26H32ClN5O4.C7H8O3S.C5H8O5.C4H6O3.CH4/c4*1-15-10-31(11-16(2)36-15)23(33)12-32-14-26(3,4)35-13-22(32)25(34)30-20-8-17(27)7-19-18-5-6-28-9-21(18)29-24(19)20;1-6-2-4-7(5-3-6)11(8,9)10;1-2(6)3(7)4(8)5(9)10;1-3(5)2-4(6)7;/h4*5-9,15-16,22,29H,10-14H2,1-4H3,(H,30,34);2-5H,1H3,(H,8,9,10);3-4,7-8H,1H3,(H,9,10);2H2,1H3,(H,6,7);1H4/t4*15-,16+,22-;;3-,4+;;/m0000.0../s1.

What are the key properties of tetrakis((3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide);(2R,3R)-2,3-dihydroxy-4-oxopentanoic acid;methane;4-methylbenzenesulfonic acid;3-oxobutanoic acid?

tetrakis((3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide);(2R,3R)-2,3-dihydroxy-4-oxopentanoic acid;methane;4-methylbenzenesulfonic acid;3-oxobutanoic acid has a molecular weight of 2494.55 g/mol, XLogP of 14.00, 22 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis((3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide);(2R,3R)-2,3-dihydroxy-4-oxopentanoic acid;methane;4-methylbenzenesulfonic acid;3-oxobutanoic acid is sourced from PubChem (CID 157206050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).