(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C80H97Cl3N12O18 — CID 157117869

About (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 157117869) has the molecular formula C80H97Cl3N12O18 and a molecular weight of 1621.08 g/mol. Its IUPAC name is (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 157117869
• Molecular Formula: C80H97Cl3N12O18
• Molecular Weight: 1621.08 g/mol
• Exact Mass: 1618.61
• IUPAC Name: (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(C)[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1)N(C)C(=O)C(C)(C)/C=C/c1cc2cc([C@@H](C)O)ccc2cn1.CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H](N2)C(=O)O[C@H](C)c2ccc3cnc(cc3c2)/C=C/C(C)(C)C(=O)N1C.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C33H44Cl3N5O6.C31H41N5O5.C16H12N2O7/c1-19(2)27(28(43)38-20(3)29(44)41-14-8-9-26(39-41)30(45)47-18-33(34,35)36)40(7)31(46)32(5,6)13-12-25-16-24-15-22(21(4)42)10-11-23(24)17-37-25;1-18(2)26-27(37)33-19(3)28(38)36-14-8-9-25(34-36)29(39)41-20(4)21-10-11-22-17-32-24(16-23(22)15-21)12-13-31(5,6)30(40)35(26)7;1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24/h10-13,15-17,19-21,26-27,39,42H,8-9,14,18H2,1-7H3,(H,38,43);10-13,15-20,25-26,34H,8-9,14H2,1-7H3,(H,33,37);3-8H,1-2H3/b2*13-12+;/t20-,21+,26-,27-;19-,20+,25-,26-;/m00./s1
• InChIKey: AHPQLJXKUGBBOC-DOBLYTBXSA-N
• XLogP: 11.22
• TPSA: 391.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.08
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 157117869) is (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(C)[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1)N(C)C(=O)C(C)(C)/C=C/c1cc2cc([C@@H](C)O)ccc2cn1.CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H](N2)C(=O)O[C@H](C)c2ccc3cnc(cc3c2)/C=C/C(C)(C)C(=O)N1C.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-].

What is the InChIKey of (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is AHPQLJXKUGBBOC-DOBLYTBXSA-N. The full InChI is InChI=1S/C33H44Cl3N5O6.C31H41N5O5.C16H12N2O7/c1-19(2)27(28(43)38-20(3)29(44)41-14-8-9-26(39-41)30(45)47-18-33(34,35)36)40(7)31(46)32(5,6)13-12-25-16-24-15-22(21(4)42)10-11-23(24)17-37-25;1-18(2)26-27(37)33-19(3)28(38)36-14-8-9-25(34-36)29(39)41-20(4)21-10-11-22-17-32-24(16-23(22)15-21)12-13-31(5,6)30(40)35(26)7;1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24/h10-13,15-17,19-21,26-27,39,42H,8-9,14,18H2,1-7H3,(H,38,43);10-13,15-20,25-26,34H,8-9,14H2,1-7H3,(H,33,37);3-8H,1-2H3/b2*13-12+;/t20-,21+,26-,27-;19-,20+,25-,26-;/m00./s1.

What are the key properties of (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 1621.08 g/mol, XLogP of 11.22, 16 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 157117869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).