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

C78H89Cl3N12O18 — CID 157398651

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

(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-17,1'-cyclopropane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 157398651) has the molecular formula C78H89Cl3N12O18 and a molecular weight of 1588.99 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-17,1'-cyclopropane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-17,1'-cyclopropane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 157398651
• Molecular Formula: C78H89Cl3N12O18
• Molecular Weight: 1588.99 g/mol
• Exact Mass: 1586.55
• IUPAC Name: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-17,1'-cyclopropane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(C)[C@@H]1NC(=O)C2(/C=C/c3cc4cc(ccc4cn3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CC2.CC(C)[C@H](NC(=O)C1(/C=C/c2cc3cc([C@@H](C)O)ccc3cn2)CC1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C32H40Cl3N5O6.C30H37N5O5.C16H12N2O7/c1-18(2)26(27(42)37-19(3)28(43)40-13-5-6-25(39-40)29(44)46-17-32(33,34)35)38-30(45)31(11-12-31)10-9-24-15-23-14-21(20(4)41)7-8-22(23)16-36-24;1-17(2)25-26(36)32-18(3)27(37)35-13-5-6-24(34-35)28(38)40-19(4)20-7-8-21-16-31-23(15-22(21)14-20)9-10-30(11-12-30)29(39)33-25;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/h7-10,14-16,18-20,25-26,39,41H,5-6,11-13,17H2,1-4H3,(H,37,42)(H,38,45);7-10,14-19,24-25,34H,5-6,11-13H2,1-4H3,(H,32,36)(H,33,39);3-8H,1-2H3/b2*10-9+;/t19-,20+,25-,26-;18-,19+,24-,25-;/m00./s1
• InChIKey: BMWOYPUFGMOMHC-XBDBJOKCSA-N
• XLogP: 10.04
• TPSA: 409.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1588.99
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	7
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 (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-17,1'-cyclopropane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-17,1'-cyclopropane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 157398651) is (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-17,1'-cyclopropane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

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

The canonical SMILES for (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-17,1'-cyclopropane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(C)[C@@H]1NC(=O)C2(/C=C/c3cc4cc(ccc4cn3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CC2.CC(C)[C@H](NC(=O)C1(/C=C/c2cc3cc([C@@H](C)O)ccc3cn2)CC1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-].

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

The InChIKey is BMWOYPUFGMOMHC-XBDBJOKCSA-N. The full InChI is InChI=1S/C32H40Cl3N5O6.C30H37N5O5.C16H12N2O7/c1-18(2)26(27(42)37-19(3)28(43)40-13-5-6-25(39-40)29(44)46-17-32(33,34)35)38-30(45)31(11-12-31)10-9-24-15-23-14-21(20(4)41)7-8-22(23)16-36-24;1-17(2)25-26(36)32-18(3)27(37)35-13-5-6-24(34-35)28(38)40-19(4)20-7-8-21-16-31-23(15-22(21)14-20)9-10-30(11-12-30)29(39)33-25;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/h7-10,14-16,18-20,25-26,39,41H,5-6,11-13,17H2,1-4H3,(H,37,42)(H,38,45);7-10,14-19,24-25,34H,5-6,11-13H2,1-4H3,(H,32,36)(H,33,39);3-8H,1-2H3/b2*10-9+;/t19-,20+,25-,26-;18-,19+,24-,25-;/m00./s1.

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

(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-17,1'-cyclopropane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 1588.99 g/mol, XLogP of 10.04, 16 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-17,1'-cyclopropane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 157398651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).