(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[(2-cyclopropyl-2-hydroxyacetyl)amino]propanoyl]diazinane-3-carboxamide;(2'R,5'S,11'S,14'S,18'E)-14'-cyclopropyl-2',11'-dimethylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone;5-ethenyl-1,3-dioxane-5-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate

C78H89BrN12O22 — CID 157239487

IUPAC(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[(2-cyclopropyl-2-hydroxyacetyl)amino]propanoyl]diazinane-3-carboxamide;(2'R,5'S,11'S,14'S,18'E)-14'-cyclopropyl-2',11'-dimethylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone;5-ethenyl-1,3-dioxane-5-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
SMILESC=CC1(C(=O)O)COCOC1.C[C@@H]1NC(=O)[C@H](C2CC2)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C1=O)COCOC2.C[C@H](NC(=O)C(O)C1CC1)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C31H37N5O7.C24H30BrN5O4.C16H12N2O7.C7H10O4/c1-18-23-10-9-21-6-5-20(14-25(21)34-23)11-12-31(15-41-17-42-16-31)30(40)43-26(22-7-8-22)28(38)33-19(2)29(39)36-13-3-4-24(35-36)27(37)32-18;1-13(18-10-8-15-7-9-17(25)12-20(15)28-18)26-22(32)19-4-3-11-30(29-19)24(34)14(2)27-23(33)21(31)16-5-6-16;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;1-2-7(6(8)9)3-10-5-11-4-7/h5-6,9-12,14,18-19,22,24,26,35H,3-4,7-8,13,15-17H2,1-2H3,(H,32,37)(H,33,38);7-10,12-14,16,19,21,29,31H,3-6,11H2,1-2H3,(H,26,32)(H,27,33);3-8H,1-2H3;2H,1,3-5H2,(H,8,9)/b12-11+;;;/t18-,19+,24+,26+;13-,14+,19+,21?;;/m11../s1
InChIKeyAVAOSHKWBQDIMO-VFSXMTLPSA-N
MW1626.54 g/mol
LogP7.06
Rot. Bonds14

About (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[(2-cyclopropyl-2-hydroxyacetyl)amino]propanoyl]diazinane-3-carboxamide;(2'R,5'S,11'S,14'S,18'E)-14'-cyclopropyl-2',11'-dimethylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone;5-ethenyl-1,3-dioxane-5-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate

(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[(2-cyclopropyl-2-hydroxyacetyl)amino]propanoyl]diazinane-3-carboxamide;(2'R,5'S,11'S,14'S,18'E)-14'-cyclopropyl-2',11'-dimethylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone;5-ethenyl-1,3-dioxane-5-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate (PubChem CID 157239487) has the molecular formula C78H89BrN12O22 and a molecular weight of 1626.54 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[(2-cyclopropyl-2-hydroxyacetyl)amino]propanoyl]diazinane-3-carboxamide;(2'R,5'S,11'S,14'S,18'E)-14'-cyclopropyl-2',11'-dimethylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone;5-ethenyl-1,3-dioxane-5-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[(2-cyclopropyl-2-hydroxyacetyl)amino]propanoyl]diazinane-3-carboxamide;(2'R,5'S,11'S,14'S,18'E)-14'-cyclopropyl-2',11'-dimethylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone;5-ethenyl-1,3-dioxane-5-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
PubChem CID157239487
Molecular FormulaC78H89BrN12O22
Molecular Weight1626.54 g/mol
Exact Mass1624.54
IUPAC Name(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[(2-cyclopropyl-2-hydroxyacetyl)amino]propanoyl]diazinane-3-carboxamide;(2'R,5'S,11'S,14'S,18'E)-14'-cyclopropyl-2',11'-dimethylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone;5-ethenyl-1,3-dioxane-5-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
SMILESC=CC1(C(=O)O)COCOC1.C[C@@H]1NC(=O)[C@H](C2CC2)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C1=O)COCOC2.C[C@H](NC(=O)C(O)C1CC1)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C31H37N5O7.C24H30BrN5O4.C16H12N2O7.C7H10O4/c1-18-23-10-9-21-6-5-20(14-25(21)34-23)11-12-31(15-41-17-42-16-31)30(40)43-26(22-7-8-22)28(38)33-19(2)29(39)36-13-3-4-24(35-36)27(37)32-18;1-13(18-10-8-15-7-9-17(25)12-20(15)28-18)26-22(32)19-4-3-11-30(29-19)24(34)14(2)27-23(33)21(31)16-5-6-16;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;1-2-7(6(8)9)3-10-5-11-4-7/h5-6,9-12,14,18-19,22,24,26,35H,3-4,7-8,13,15-17H2,1-2H3,(H,32,37)(H,33,38);7-10,12-14,16,19,21,29,31H,3-6,11H2,1-2H3,(H,26,32)(H,27,33);3-8H,1-2H3;2H,1,3-5H2,(H,8,9)/b12-11+;;;/t18-,19+,24+,26+;13-,14+,19+,21?;;/m11../s1
InChIKeyAVAOSHKWBQDIMO-VFSXMTLPSA-N
XLogP7.06
TPSA457.26 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001626.54
LogP ≤ 57.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[(2-cyclopropyl-2-hydroxyacetyl)amino]propanoyl]diazinane-3-carboxamide;(2'R,5'S,11'S,14'S,18'E)-14'-cyclopropyl-2',11'-dimethylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone;5-ethenyl-1,3-dioxane-5-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[(2-cyclopropyl-2-hydroxyacetyl)amino]propanoyl]diazinane-3-carboxamide;(2'R,5'S,11'S,14'S,18'E)-14'-cyclopropyl-2',11'-dimethylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone;5-ethenyl-1,3-dioxane-5-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate?
The IUPAC name of (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[(2-cyclopropyl-2-hydroxyacetyl)amino]propanoyl]diazinane-3-carboxamide;(2'R,5'S,11'S,14'S,18'E)-14'-cyclopropyl-2',11'-dimethylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone;5-ethenyl-1,3-dioxane-5-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate (CID 157239487) is (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[(2-cyclopropyl-2-hydroxyacetyl)amino]propanoyl]diazinane-3-carboxamide;(2'R,5'S,11'S,14'S,18'E)-14'-cyclopropyl-2',11'-dimethylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone;5-ethenyl-1,3-dioxane-5-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate.
What is the SMILES notation for (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[(2-cyclopropyl-2-hydroxyacetyl)amino]propanoyl]diazinane-3-carboxamide;(2'R,5'S,11'S,14'S,18'E)-14'-cyclopropyl-2',11'-dimethylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone;5-ethenyl-1,3-dioxane-5-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate?
The canonical SMILES for (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[(2-cyclopropyl-2-hydroxyacetyl)amino]propanoyl]diazinane-3-carboxamide;(2'R,5'S,11'S,14'S,18'E)-14'-cyclopropyl-2',11'-dimethylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone;5-ethenyl-1,3-dioxane-5-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate is C=CC1(C(=O)O)COCOC1.C[C@@H]1NC(=O)[C@H](C2CC2)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C1=O)COCOC2.C[C@H](NC(=O)C(O)C1CC1)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[(2-cyclopropyl-2-hydroxyacetyl)amino]propanoyl]diazinane-3-carboxamide;(2'R,5'S,11'S,14'S,18'E)-14'-cyclopropyl-2',11'-dimethylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone;5-ethenyl-1,3-dioxane-5-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate?
The InChIKey is AVAOSHKWBQDIMO-VFSXMTLPSA-N. The full InChI is InChI=1S/C31H37N5O7.C24H30BrN5O4.C16H12N2O7.C7H10O4/c1-18-23-10-9-21-6-5-20(14-25(21)34-23)11-12-31(15-41-17-42-16-31)30(40)43-26(22-7-8-22)28(38)33-19(2)29(39)36-13-3-4-24(35-36)27(37)32-18;1-13(18-10-8-15-7-9-17(25)12-20(15)28-18)26-22(32)19-4-3-11-30(29-19)24(34)14(2)27-23(33)21(31)16-5-6-16;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;1-2-7(6(8)9)3-10-5-11-4-7/h5-6,9-12,14,18-19,22,24,26,35H,3-4,7-8,13,15-17H2,1-2H3,(H,32,37)(H,33,38);7-10,12-14,16,19,21,29,31H,3-6,11H2,1-2H3,(H,26,32)(H,27,33);3-8H,1-2H3;2H,1,3-5H2,(H,8,9)/b12-11+;;;/t18-,19+,24+,26+;13-,14+,19+,21?;;/m11../s1.
What are the key properties of (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[(2-cyclopropyl-2-hydroxyacetyl)amino]propanoyl]diazinane-3-carboxamide;(2'R,5'S,11'S,14'S,18'E)-14'-cyclopropyl-2',11'-dimethylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone;5-ethenyl-1,3-dioxane-5-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate?
(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[(2-cyclopropyl-2-hydroxyacetyl)amino]propanoyl]diazinane-3-carboxamide;(2'R,5'S,11'S,14'S,18'E)-14'-cyclopropyl-2',11'-dimethylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone;5-ethenyl-1,3-dioxane-5-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate has a molecular weight of 1626.54 g/mol, XLogP of 7.06, 14 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[(2-cyclopropyl-2-hydroxyacetyl)amino]propanoyl]diazinane-3-carboxamide;(2'R,5'S,11'S,14'S,18'E)-14'-cyclopropyl-2',11'-dimethylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone;5-ethenyl-1,3-dioxane-5-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 157239487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).