(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone

C85H106N10O22 — CID 158803088

About (3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone

(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone (PubChem CID 158803088) has the molecular formula C85H106N10O22 and a molecular weight of 1619.83 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone.

Molecular Properties

• Compound Name: (3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone
• PubChem CID: 158803088
• Molecular Formula: C85H106N10O22
• Molecular Weight: 1619.83 g/mol
• Exact Mass: 1618.75
• IUPAC Name: (3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone
• SMILES: C.CC(C)[C@@H]1CC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)COC(C)(C)OC2.CC(C)[C@H](CC(=O)C1(/C=C/c2ccc3ccc([C@@H](C)O)nc3c2)COC(C)(C)OC1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C34H46N4O8.C34H44N4O7.C16H12N2O7.CH4/c1-20(2)25(30(41)35-21(3)31(42)38-15-7-8-27(37-38)32(43)44)17-29(40)34(18-45-33(5,6)46-19-34)14-13-23-9-10-24-11-12-26(22(4)39)36-28(24)16-23;1-20(2)25-17-29(39)34(18-43-33(5,6)44-19-34)14-13-23-9-10-24-11-12-26(36-28(24)16-23)22(4)45-32(42)27-8-7-15-38(37-27)31(41)21(3)35-30(25)40;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;/h9-14,16,20-22,25,27,37,39H,7-8,15,17-19H2,1-6H3,(H,35,41)(H,43,44);9-14,16,20-22,25,27,37H,7-8,15,17-19H2,1-6H3,(H,35,40);3-8H,1-2H3;1H4/b2*14-13+;;/t2*21-,22+,25-,27-;;/m00../s1
• InChIKey: ITSRZGGXCMDGHU-AJYQKKLZSA-N
• XLogP: 11.01
• TPSA: 433.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1619.83
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'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 (3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone?

The IUPAC name of (3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone (CID 158803088) is (3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone.

What is the SMILES notation for (3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone?

The canonical SMILES for (3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone is C.CC(C)[C@@H]1CC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)COC(C)(C)OC2.CC(C)[C@H](CC(=O)C1(/C=C/c2ccc3ccc([C@@H](C)O)nc3c2)COC(C)(C)OC1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-].

What is the InChIKey of (3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone?

The InChIKey is ITSRZGGXCMDGHU-AJYQKKLZSA-N. The full InChI is InChI=1S/C34H46N4O8.C34H44N4O7.C16H12N2O7.CH4/c1-20(2)25(30(41)35-21(3)31(42)38-15-7-8-27(37-38)32(43)44)17-29(40)34(18-45-33(5,6)46-19-34)14-13-23-9-10-24-11-12-26(22(4)39)36-28(24)16-23;1-20(2)25-17-29(39)34(18-43-33(5,6)44-19-34)14-13-23-9-10-24-11-12-26(36-28(24)16-23)22(4)45-32(42)27-8-7-15-38(37-27)31(41)21(3)35-30(25)40;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;/h9-14,16,20-22,25,27,37,39H,7-8,15,17-19H2,1-6H3,(H,35,41)(H,43,44);9-14,16,20-22,25,27,37H,7-8,15,17-19H2,1-6H3,(H,35,40);3-8H,1-2H3;1H4/b2*14-13+;;/t2*21-,22+,25-,27-;;/m00../s1.

What are the key properties of (3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone?

(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone has a molecular weight of 1619.83 g/mol, XLogP of 11.01, 16 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;methane;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone is sourced from PubChem (CID 158803088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).