(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R)-2-methyl-2-(trifluoromethoxymethyl)but-3-enoic acid;(2R,5S,11S,14S,17R,18E)-2,11,17-trimethyl-14-propan-2-yl-17-(trifluoromethoxymethyl)-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

C78H91BrF6N12O20 — CID 159745221

IUPAC(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R)-2-methyl-2-(trifluoromethoxymethyl)but-3-enoic acid;(2R,5S,11S,14S,17R,18E)-2,11,17-trimethyl-14-propan-2-yl-17-(trifluoromethoxymethyl)-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
SMILESC=C[C@](C)(COC(F)(F)F)C(=O)O.CC(C)[C@@H]1OC(=O)[C@@](C)(COC(F)(F)F)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@H](O)C(=O)N[C@@H](C)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/C31H38F3N5O6.C24H32BrN5O4.C16H12N2O7.C7H9F3O3/c1-17(2)25-27(41)36-19(4)28(42)39-14-6-7-23(38-39)26(40)35-18(3)22-11-10-21-9-8-20(15-24(21)37-22)12-13-30(5,29(43)45-25)16-44-31(32,33)34;1-13(2)21(31)23(33)27-15(4)24(34)30-11-5-6-19(29-30)22(32)26-14(3)18-10-8-16-7-9-17(25)12-20(16)28-18;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;1-3-6(2,5(11)12)4-13-7(8,9)10/h8-13,15,17-19,23,25,38H,6-7,14,16H2,1-5H3,(H,35,40)(H,36,41);7-10,12-15,19,21,29,31H,5-6,11H2,1-4H3,(H,26,32)(H,27,33);3-8H,1-2H3;3H,1,4H2,2H3,(H,11,12)/b13-12+;;;/t18-,19+,23+,25+,30-;14-,15+,19+,21+;;6-/m11.1/s1
InChIKeyPQNSVFHZBPBWRJ-UFSJSDENSA-N
MW1710.54 g/mol
LogP10.66
Rot. Bonds18

About (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R)-2-methyl-2-(trifluoromethoxymethyl)but-3-enoic acid;(2R,5S,11S,14S,17R,18E)-2,11,17-trimethyl-14-propan-2-yl-17-(trifluoromethoxymethyl)-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

(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R)-2-methyl-2-(trifluoromethoxymethyl)but-3-enoic acid;(2R,5S,11S,14S,17R,18E)-2,11,17-trimethyl-14-propan-2-yl-17-(trifluoromethoxymethyl)-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 (PubChem CID 159745221) has the molecular formula C78H91BrF6N12O20 and a molecular weight of 1710.54 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R)-2-methyl-2-(trifluoromethoxymethyl)but-3-enoic acid;(2R,5S,11S,14S,17R,18E)-2,11,17-trimethyl-14-propan-2-yl-17-(trifluoromethoxymethyl)-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.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R)-2-methyl-2-(trifluoromethoxymethyl)but-3-enoic acid;(2R,5S,11S,14S,17R,18E)-2,11,17-trimethyl-14-propan-2-yl-17-(trifluoromethoxymethyl)-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
PubChem CID159745221
Molecular FormulaC78H91BrF6N12O20
Molecular Weight1710.54 g/mol
Exact Mass1708.56
IUPAC Name(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R)-2-methyl-2-(trifluoromethoxymethyl)but-3-enoic acid;(2R,5S,11S,14S,17R,18E)-2,11,17-trimethyl-14-propan-2-yl-17-(trifluoromethoxymethyl)-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
SMILESC=C[C@](C)(COC(F)(F)F)C(=O)O.CC(C)[C@@H]1OC(=O)[C@@](C)(COC(F)(F)F)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@H](O)C(=O)N[C@@H](C)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/C31H38F3N5O6.C24H32BrN5O4.C16H12N2O7.C7H9F3O3/c1-17(2)25-27(41)36-19(4)28(42)39-14-6-7-23(38-39)26(40)35-18(3)22-11-10-21-9-8-20(15-24(21)37-22)12-13-30(5,29(43)45-25)16-44-31(32,33)34;1-13(2)21(31)23(33)27-15(4)24(34)30-11-5-6-19(29-30)22(32)26-14(3)18-10-8-16-7-9-17(25)12-20(16)28-18;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;1-3-6(2,5(11)12)4-13-7(8,9)10/h8-13,15,17-19,23,25,38H,6-7,14,16H2,1-5H3,(H,35,40)(H,36,41);7-10,12-15,19,21,29,31H,5-6,11H2,1-4H3,(H,26,32)(H,27,33);3-8H,1-2H3;3H,1,4H2,2H3,(H,11,12)/b13-12+;;;/t18-,19+,23+,25+,30-;14-,15+,19+,21+;;6-/m11.1/s1
InChIKeyPQNSVFHZBPBWRJ-UFSJSDENSA-N
XLogP10.66
TPSA438.80 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001710.54
LogP ≤ 510.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

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-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R)-2-methyl-2-(trifluoromethoxymethyl)but-3-enoic acid;(2R,5S,11S,14S,17R,18E)-2,11,17-trimethyl-14-propan-2-yl-17-(trifluoromethoxymethyl)-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 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-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R)-2-methyl-2-(trifluoromethoxymethyl)but-3-enoic acid;(2R,5S,11S,14S,17R,18E)-2,11,17-trimethyl-14-propan-2-yl-17-(trifluoromethoxymethyl)-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?
The IUPAC name of (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R)-2-methyl-2-(trifluoromethoxymethyl)but-3-enoic acid;(2R,5S,11S,14S,17R,18E)-2,11,17-trimethyl-14-propan-2-yl-17-(trifluoromethoxymethyl)-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 (CID 159745221) is (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R)-2-methyl-2-(trifluoromethoxymethyl)but-3-enoic acid;(2R,5S,11S,14S,17R,18E)-2,11,17-trimethyl-14-propan-2-yl-17-(trifluoromethoxymethyl)-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.
What is the SMILES notation for (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R)-2-methyl-2-(trifluoromethoxymethyl)but-3-enoic acid;(2R,5S,11S,14S,17R,18E)-2,11,17-trimethyl-14-propan-2-yl-17-(trifluoromethoxymethyl)-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?
The canonical SMILES for (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R)-2-methyl-2-(trifluoromethoxymethyl)but-3-enoic acid;(2R,5S,11S,14S,17R,18E)-2,11,17-trimethyl-14-propan-2-yl-17-(trifluoromethoxymethyl)-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 is C=C[C@](C)(COC(F)(F)F)C(=O)O.CC(C)[C@@H]1OC(=O)[C@@](C)(COC(F)(F)F)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@H](O)C(=O)N[C@@H](C)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-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R)-2-methyl-2-(trifluoromethoxymethyl)but-3-enoic acid;(2R,5S,11S,14S,17R,18E)-2,11,17-trimethyl-14-propan-2-yl-17-(trifluoromethoxymethyl)-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?
The InChIKey is PQNSVFHZBPBWRJ-UFSJSDENSA-N. The full InChI is InChI=1S/C31H38F3N5O6.C24H32BrN5O4.C16H12N2O7.C7H9F3O3/c1-17(2)25-27(41)36-19(4)28(42)39-14-6-7-23(38-39)26(40)35-18(3)22-11-10-21-9-8-20(15-24(21)37-22)12-13-30(5,29(43)45-25)16-44-31(32,33)34;1-13(2)21(31)23(33)27-15(4)24(34)30-11-5-6-19(29-30)22(32)26-14(3)18-10-8-16-7-9-17(25)12-20(16)28-18;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;1-3-6(2,5(11)12)4-13-7(8,9)10/h8-13,15,17-19,23,25,38H,6-7,14,16H2,1-5H3,(H,35,40)(H,36,41);7-10,12-15,19,21,29,31H,5-6,11H2,1-4H3,(H,26,32)(H,27,33);3-8H,1-2H3;3H,1,4H2,2H3,(H,11,12)/b13-12+;;;/t18-,19+,23+,25+,30-;14-,15+,19+,21+;;6-/m11.1/s1.
What are the key properties of (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R)-2-methyl-2-(trifluoromethoxymethyl)but-3-enoic acid;(2R,5S,11S,14S,17R,18E)-2,11,17-trimethyl-14-propan-2-yl-17-(trifluoromethoxymethyl)-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?
(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R)-2-methyl-2-(trifluoromethoxymethyl)but-3-enoic acid;(2R,5S,11S,14S,17R,18E)-2,11,17-trimethyl-14-propan-2-yl-17-(trifluoromethoxymethyl)-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 has a molecular weight of 1710.54 g/mol, XLogP of 10.66, 18 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R)-2-methyl-2-(trifluoromethoxymethyl)but-3-enoic acid;(2R,5S,11S,14S,17R,18E)-2,11,17-trimethyl-14-propan-2-yl-17-(trifluoromethoxymethyl)-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 is sourced from PubChem (CID 159745221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).