(E)-1,4-dibromobut-2-ene;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;methyl (2S)-2-[[2-(5-hydroxyindazol-1-yl)pyridine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;methyl (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carboxylate;(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde

C106H96Br2N16O18 — CID 158298829

About (E)-1,4-dibromobut-2-ene;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;methyl (2S)-2-[[2-(5-hydroxyindazol-1-yl)pyridine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;methyl (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carboxylate;(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde

(E)-1,4-dibromobut-2-ene;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;methyl (2S)-2-[[2-(5-hydroxyindazol-1-yl)pyridine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;methyl (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carboxylate;(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde (PubChem CID 158298829) has the molecular formula C106H96Br2N16O18 and a molecular weight of 2041.84 g/mol. Its IUPAC name is (E)-1,4-dibromobut-2-ene;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;methyl (2S)-2-[[2-(5-hydroxyindazol-1-yl)pyridine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;methyl (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carboxylate;(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde.

Molecular Properties

• Compound Name: (E)-1,4-dibromobut-2-ene;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;methyl (2S)-2-[[2-(5-hydroxyindazol-1-yl)pyridine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;methyl (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carboxylate;(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde
• PubChem CID: 158298829
• Molecular Formula: C106H96Br2N16O18
• Molecular Weight: 2041.84 g/mol
• Exact Mass: 2038.55
• IUPAC Name: (E)-1,4-dibromobut-2-ene;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;methyl (2S)-2-[[2-(5-hydroxyindazol-1-yl)pyridine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;methyl (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carboxylate;(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde
• SMILES: BrC/C=C/CBr.COC(=O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2.COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1-n1ncc2cc(O)ccc21.O=C1N[C@H](CO)Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc31)c2.O=C[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2
• InChI: InChI=1S/C27H24N4O5.C26H24N4O4.C26H22N4O4.C23H20N4O5.C4H6Br2/c1-34-27(33)23-15-18-6-8-20(9-7-18)35-13-2-3-14-36-21-10-11-24-19(16-21)17-29-31(24)25-22(26(32)30-23)5-4-12-28-25;2*31-17-20-14-18-5-7-21(8-6-18)33-12-1-2-13-34-22-9-10-24-19(15-22)16-28-30(24)25-23(26(32)29-20)4-3-11-27-25;1-32-23(31)19(11-14-4-6-16(28)7-5-14)26-22(30)18-3-2-10-24-21(18)27-20-9-8-17(29)12-15(20)13-25-27;5-3-1-2-4-6/h2-12,16-17,23H,13-15H2,1H3,(H,30,32);1-11,15-16,20,31H,12-14,17H2,(H,29,32);1-11,15-17,20H,12-14H2,(H,29,32);2-10,12-13,19,28-29H,11H2,1H3,(H,26,30);1-2H,3-4H2/b3-2+;2*2-1+;;2-1+/t23-;2*20-;19-;/m0000./s1
• InChIKey: GMGBVTJFWDOYMR-UYFSRSAFSA-N
• XLogP: 14.31
• TPSA: 424.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 11
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2041.84
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1,4-dibromobut-2-ene;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;methyl (2S)-2-[[2-(5-hydroxyindazol-1-yl)pyridine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;methyl (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carboxylate;(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde?

The IUPAC name of (E)-1,4-dibromobut-2-ene;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;methyl (2S)-2-[[2-(5-hydroxyindazol-1-yl)pyridine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;methyl (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carboxylate;(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde (CID 158298829) is (E)-1,4-dibromobut-2-ene;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;methyl (2S)-2-[[2-(5-hydroxyindazol-1-yl)pyridine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;methyl (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carboxylate;(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde.

What is the SMILES notation for (E)-1,4-dibromobut-2-ene;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;methyl (2S)-2-[[2-(5-hydroxyindazol-1-yl)pyridine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;methyl (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carboxylate;(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde?

The canonical SMILES for (E)-1,4-dibromobut-2-ene;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;methyl (2S)-2-[[2-(5-hydroxyindazol-1-yl)pyridine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;methyl (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carboxylate;(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde is BrC/C=C/CBr.COC(=O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2.COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1-n1ncc2cc(O)ccc21.O=C1N[C@H](CO)Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc31)c2.O=C[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2.

What is the InChIKey of (E)-1,4-dibromobut-2-ene;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;methyl (2S)-2-[[2-(5-hydroxyindazol-1-yl)pyridine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;methyl (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carboxylate;(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde?

The InChIKey is GMGBVTJFWDOYMR-UYFSRSAFSA-N. The full InChI is InChI=1S/C27H24N4O5.C26H24N4O4.C26H22N4O4.C23H20N4O5.C4H6Br2/c1-34-27(33)23-15-18-6-8-20(9-7-18)35-13-2-3-14-36-21-10-11-24-19(16-21)17-29-31(24)25-22(26(32)30-23)5-4-12-28-25;2*31-17-20-14-18-5-7-21(8-6-18)33-12-1-2-13-34-22-9-10-24-19(15-22)16-28-30(24)25-23(26(32)29-20)4-3-11-27-25;1-32-23(31)19(11-14-4-6-16(28)7-5-14)26-22(30)18-3-2-10-24-21(18)27-20-9-8-17(29)12-15(20)13-25-27;5-3-1-2-4-6/h2-12,16-17,23H,13-15H2,1H3,(H,30,32);1-11,15-16,20,31H,12-14,17H2,(H,29,32);1-11,15-17,20H,12-14H2,(H,29,32);2-10,12-13,19,28-29H,11H2,1H3,(H,26,30);1-2H,3-4H2/b3-2+;2*2-1+;;2-1+/t23-;2*20-;19-;/m0000./s1.

What are the key properties of (E)-1,4-dibromobut-2-ene;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;methyl (2S)-2-[[2-(5-hydroxyindazol-1-yl)pyridine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;methyl (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carboxylate;(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde?

(E)-1,4-dibromobut-2-ene;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;methyl (2S)-2-[[2-(5-hydroxyindazol-1-yl)pyridine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;methyl (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carboxylate;(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde has a molecular weight of 2041.84 g/mol, XLogP of 14.31, 11 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1,4-dibromobut-2-ene;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;methyl (2S)-2-[[2-(5-hydroxyindazol-1-yl)pyridine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;methyl (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carboxylate;(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde is sourced from PubChem (CID 158298829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).