(E)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-5-phenylpent-2-enamide

C37H36BrN5O5S — CID 44563490

IUPAC(E)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-5-phenylpent-2-enamide
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/CCc1ccccc1)CC(=O)NNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C37H36BrN5O5S/c1-39-37(46)34(22-29-24-40-33-13-6-5-12-32(29)33)41-36(45)28(11-7-10-25-8-3-2-4-9-25)23-35(44)42-43-49(47,48)31-20-16-27(17-21-31)26-14-18-30(38)19-15-26/h2-6,8-9,11-21,24,34,40,43H,7,10,22-23H2,1H3,(H,39,46)(H,41,45)(H,42,44)/b28-11+/t34-/m0/s1
InChIKeyLCLWTUJSVDCASO-JLSHBGBKSA-N
MW742.70 g/mol
LogP5.33
Rot. Bonds14

About (E)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-5-phenylpent-2-enamide

(E)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-5-phenylpent-2-enamide (PubChem CID 44563490) has the molecular formula C37H36BrN5O5S and a molecular weight of 742.70 g/mol. Its IUPAC name is (E)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-5-phenylpent-2-enamide.

Molecular Properties

Compound Name(E)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-5-phenylpent-2-enamide
PubChem CID44563490
Molecular FormulaC37H36BrN5O5S
Molecular Weight742.70 g/mol
Exact Mass741.16
IUPAC Name(E)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-5-phenylpent-2-enamide
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/CCc1ccccc1)CC(=O)NNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C37H36BrN5O5S/c1-39-37(46)34(22-29-24-40-33-13-6-5-12-32(29)33)41-36(45)28(11-7-10-25-8-3-2-4-9-25)23-35(44)42-43-49(47,48)31-20-16-27(17-21-31)26-14-18-30(38)19-15-26/h2-6,8-9,11-21,24,34,40,43H,7,10,22-23H2,1H3,(H,39,46)(H,41,45)(H,42,44)/b28-11+/t34-/m0/s1
InChIKeyLCLWTUJSVDCASO-JLSHBGBKSA-N
XLogP5.33
TPSA149.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.70
LogP ≤ 55.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-5-phenylpent-2-enamide?
The IUPAC name of (E)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-5-phenylpent-2-enamide (CID 44563490) is (E)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-5-phenylpent-2-enamide.
What is the SMILES notation for (E)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-5-phenylpent-2-enamide?
The canonical SMILES for (E)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-5-phenylpent-2-enamide is CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/CCc1ccccc1)CC(=O)NNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-5-phenylpent-2-enamide?
The InChIKey is LCLWTUJSVDCASO-JLSHBGBKSA-N. The full InChI is InChI=1S/C37H36BrN5O5S/c1-39-37(46)34(22-29-24-40-33-13-6-5-12-32(29)33)41-36(45)28(11-7-10-25-8-3-2-4-9-25)23-35(44)42-43-49(47,48)31-20-16-27(17-21-31)26-14-18-30(38)19-15-26/h2-6,8-9,11-21,24,34,40,43H,7,10,22-23H2,1H3,(H,39,46)(H,41,45)(H,42,44)/b28-11+/t34-/m0/s1.
What are the key properties of (E)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-5-phenylpent-2-enamide?
(E)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-5-phenylpent-2-enamide has a molecular weight of 742.70 g/mol, XLogP of 5.33, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-5-phenylpent-2-enamide is sourced from PubChem (CID 44563490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).